2-[3-[2-[2-[2-[2-[2-[2-[2-[[[2-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoyl]amino]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid

C165H248IN31O40S — CID 164788936

About 2-[3-[2-[2-[2-[2-[2-[2-[2-[[[2-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoyl]amino]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid

2-[3-[2-[2-[2-[2-[2-[2-[2-[[[2-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoyl]amino]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid (PubChem CID 164788936) has the molecular formula C165H248IN31O40S and a molecular weight of 3464.95 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[2-[2-[2-[[[2-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoyl]amino]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[2-[2-[2-[[[2-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoyl]amino]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
• PubChem CID: 164788936
• Molecular Formula: C165H248IN31O40S
• Molecular Weight: 3464.95 g/mol
• Exact Mass: 3462.71
• IUPAC Name: 2-[3-[2-[2-[2-[2-[2-[2-[2-[[[2-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoyl]amino]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
• SMILES: CC(C)CC(NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(NC(=O)[C@H](C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)CN1CCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC(=O)N2Cc3ccccc3-c3c(nnn3CCOCCOCCOCCC(=O)NC(CCCCNC(=S)Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(C)CCN4C)cc3)C(=O)NCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)CCCc3ccc(I)cc3)C(=O)O)-c3ccccc32)CC1)C(C)C)C(N)=O
• InChI: InChI=1S/C165H248IN31O40S/c1-113(2)96-134(140(198)102-147(205)182-135(156(168)213)97-114(3)4)186-162(219)138(101-125-104-169-111-175-125)183-148(206)105-174-163(220)153(115(5)6)188-157(214)116(7)177-160(217)137(100-121-103-173-130-33-17-15-30-127(121)130)187-159(216)132(48-49-141(167)199)185-161(218)136(99-118-26-11-10-12-27-118)184-149(207)108-193-58-50-124(51-59-193)178-144(202)52-67-223-72-78-229-82-84-231-80-75-226-70-57-171-142(200)37-19-20-39-150(208)196-106-120-29-13-14-31-128(120)155-154(129-32-16-18-36-139(129)196)189-190-197(155)66-71-227-76-81-228-77-73-224-68-53-145(203)180-131(34-21-24-56-172-165(238)179-123-46-42-119(43-47-123)98-126-107-195(110-152(211)212)65-64-194(109-151(209)210)63-61-191(8)60-62-192(126)9)158(215)176-112-237-95-94-236-93-92-235-91-90-234-89-88-233-87-86-232-85-83-230-79-74-225-69-54-146(204)181-133(164(221)222)35-22-23-55-170-143(201)38-25-28-117-40-44-122(166)45-41-117/h10-18,26-27,29-33,36,40-47,103-104,111,113-116,124,126,131-138,140,153,173,198H,19-25,28,34-35,37-39,48-102,105-110,112H2,1-9H3,(H2,167,199)(H2,168,213)(H,169,175)(H,170,201)(H,171,200)(H,174,220)(H,176,215)(H,177,217)(H,178,202)(H,180,203)(H,181,204)(H,182,205)(H,183,206)(H,184,207)(H,185,218)(H,186,219)(H,187,216)(H,188,214)(H,209,210)(H,211,212)(H,221,222)(H2,172,179,238)/t116-,126?,131?,132?,133?,134?,135?,136?,137?,138?,140?,153?/m0/s1
• InChIKey: AUQJESUNBYXAKF-PEMHXYJSSA-N
• XLogP: 4.09
• TPSA: 929.01 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 47
• Rotatable Bonds: 120
• Heavy Atoms: 238
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3464.95
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	47

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[2-[2-[2-[[[2-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoyl]amino]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

The IUPAC name of 2-[3-[2-[2-[2-[2-[2-[2-[2-[[[2-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoyl]amino]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid (CID 164788936) is 2-[3-[2-[2-[2-[2-[2-[2-[2-[[[2-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoyl]amino]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[2-[2-[2-[[[2-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoyl]amino]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[2-[2-[2-[[[2-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoyl]amino]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid is CC(C)CC(NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1c[nH]cn1)NC(=O)CNC(=O)C(NC(=O)[C@H](C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)CN1CCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC(=O)N2Cc3ccccc3-c3c(nnn3CCOCCOCCOCCC(=O)NC(CCCCNC(=S)Nc3ccc(CC4CN(CC(=O)O)CCN(CC(=O)O)CCN(C)CCN4C)cc3)C(=O)NCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)CCCc3ccc(I)cc3)C(=O)O)-c3ccccc32)CC1)C(C)C)C(N)=O.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[2-[2-[2-[[[2-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoyl]amino]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

The InChIKey is AUQJESUNBYXAKF-PEMHXYJSSA-N. The full InChI is InChI=1S/C165H248IN31O40S/c1-113(2)96-134(140(198)102-147(205)182-135(156(168)213)97-114(3)4)186-162(219)138(101-125-104-169-111-175-125)183-148(206)105-174-163(220)153(115(5)6)188-157(214)116(7)177-160(217)137(100-121-103-173-130-33-17-15-30-127(121)130)187-159(216)132(48-49-141(167)199)185-161(218)136(99-118-26-11-10-12-27-118)184-149(207)108-193-58-50-124(51-59-193)178-144(202)52-67-223-72-78-229-82-84-231-80-75-226-70-57-171-142(200)37-19-20-39-150(208)196-106-120-29-13-14-31-128(120)155-154(129-32-16-18-36-139(129)196)189-190-197(155)66-71-227-76-81-228-77-73-224-68-53-145(203)180-131(34-21-24-56-172-165(238)179-123-46-42-119(43-47-123)98-126-107-195(110-152(211)212)65-64-194(109-151(209)210)63-61-191(8)60-62-192(126)9)158(215)176-112-237-95-94-236-93-92-235-91-90-234-89-88-233-87-86-232-85-83-230-79-74-225-69-54-146(204)181-133(164(221)222)35-22-23-55-170-143(201)38-25-28-117-40-44-122(166)45-41-117/h10-18,26-27,29-33,36,40-47,103-104,111,113-116,124,126,131-138,140,153,173,198H,19-25,28,34-35,37-39,48-102,105-110,112H2,1-9H3,(H2,167,199)(H2,168,213)(H,169,175)(H,170,201)(H,171,200)(H,174,220)(H,176,215)(H,177,217)(H,178,202)(H,180,203)(H,181,204)(H,182,205)(H,183,206)(H,184,207)(H,185,218)(H,186,219)(H,187,216)(H,188,214)(H,209,210)(H,211,212)(H,221,222)(H2,172,179,238)/t116-,126?,131?,132?,133?,134?,135?,136?,137?,138?,140?,153?/m0/s1.

What are the key properties of 2-[3-[2-[2-[2-[2-[2-[2-[2-[[[2-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoyl]amino]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

2-[3-[2-[2-[2-[2-[2-[2-[2-[[[2-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoyl]amino]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid has a molecular weight of 3464.95 g/mol, XLogP of 4.09, 120 rotatable bonds, 25 hydrogen bond donors, and 47 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[2-[2-[2-[[[2-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[5-amino-1-[[1-[[(2S)-1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexanoyl]-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoyl]amino]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid is sourced from PubChem (CID 164788936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).