2-[3-[2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[(4R,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-naphthalen-2-yl-1-oxopropan-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]-8-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid

C164H236IN27O40S3 — CID 161265306

About 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[(4R,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-naphthalen-2-yl-1-oxopropan-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]-8-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid

2-[3-[2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[(4R,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-naphthalen-2-yl-1-oxopropan-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]-8-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid (PubChem CID 161265306) has the molecular formula C164H236IN27O40S3 and a molecular weight of 3448.95 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[(4R,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-naphthalen-2-yl-1-oxopropan-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]-8-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-3-oxooctoxy]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-[4-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[(4R,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-naphthalen-2-yl-1-oxopropan-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]-8-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
• PubChem CID: 161265306
• Molecular Formula: C164H236IN27O40S3
• Molecular Weight: 3448.95 g/mol
• Exact Mass: 3446.55
• IUPAC Name: 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[(4R,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-naphthalen-2-yl-1-oxopropan-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]-8-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid
• SMILES: CC(O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)CN2CCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC(=O)N3Cc4ccccc4-c4c(nnn4CCOCCOCCOCCC(=O)NC(CCCCNC(=S)Nc4ccc(CC5CN(CC(=O)O)CCN(CC(=O)O)CCN(C)CCN5C)cc4)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)CCCc4ccc(I)cc4)C(=O)O)-c4ccccc43)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)NC([C@@H](C)O)C(=O)N1)C(N)=O
• InChI: InChI=1S/C164H236IN27O40S3/c1-113(193)151(155(167)208)182-161(214)139-112-235-234-111-138(160(213)178-136(102-117-42-49-127(195)50-43-117)158(211)179-137(104-122-105-171-131-29-11-9-26-128(122)131)159(212)177-133(31-15-18-57-166)156(209)183-152(114(2)194)162(215)181-139)180-157(210)135(103-118-37-44-119-23-5-6-24-120(119)100-118)176-147(202)108-188-61-51-125(52-62-188)172-144(199)54-71-219-77-84-226-88-91-228-86-80-222-74-60-169-142(197)34-13-14-36-148(203)191-106-121-25-7-8-27-129(121)154-153(130-28-10-12-33-140(130)191)184-185-192(154)69-75-223-81-87-224-83-78-220-72-55-145(200)174-132(30-16-20-59-170-164(233)173-124-47-40-116(41-48-124)101-126-107-190(110-150(206)207)68-67-189(109-149(204)205)66-64-186(3)63-65-187(126)4)141(196)53-70-218-76-82-225-89-92-229-94-96-231-98-99-232-97-95-230-93-90-227-85-79-221-73-56-146(201)175-134(163(216)217)32-17-19-58-168-143(198)35-21-22-115-38-45-123(165)46-39-115/h5-12,23-29,33,37-50,100,105,113-114,125-126,132-139,151-152,171,193-195H,13-22,30-32,34-36,51-99,101-104,106-112,166H2,1-4H3,(H2,167,208)(H,168,198)(H,169,197)(H,172,199)(H,174,200)(H,175,201)(H,176,202)(H,177,212)(H,178,213)(H,179,211)(H,180,210)(H,181,215)(H,182,214)(H,183,209)(H,204,205)(H,206,207)(H,216,217)(H2,170,173,233)/t113?,114-,126?,132?,133+,134?,135?,136+,137-,138+,139+,151+,152?/m1/s1
• InChIKey: RPLPURHCCUVSRE-GEFNMVJVSA-N
• XLogP: 5.50
• TPSA: 882.59 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 49
• Rotatable Bonds: 105
• Heavy Atoms: 235
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3448.95
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-[4-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[(4R,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-naphthalen-2-yl-1-oxopropan-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]-8-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-3-oxooctoxy]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-[4-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[(4R,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-naphthalen-2-yl-1-oxopropan-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]-8-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid (CID 161265306) is 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[(4R,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-naphthalen-2-yl-1-oxopropan-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]-8-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-3-oxooctoxy]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-[4-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[(4R,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-naphthalen-2-yl-1-oxopropan-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]-8-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-3-oxooctoxy]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-[4-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[(4R,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-naphthalen-2-yl-1-oxopropan-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]-8-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid is CC(O)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)CN2CCC(NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCC(=O)N3Cc4ccccc4-c4c(nnn4CCOCCOCCOCCC(=O)NC(CCCCNC(=S)Nc4ccc(CC5CN(CC(=O)O)CCN(CC(=O)O)CCN(C)CCN5C)cc4)C(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)CCCc4ccc(I)cc4)C(=O)O)-c4ccccc43)CC2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)NC([C@@H](C)O)C(=O)N1)C(N)=O.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[(4R,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-naphthalen-2-yl-1-oxopropan-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]-8-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

The InChIKey is RPLPURHCCUVSRE-GEFNMVJVSA-N. The full InChI is InChI=1S/C164H236IN27O40S3/c1-113(193)151(155(167)208)182-161(214)139-112-235-234-111-138(160(213)178-136(102-117-42-49-127(195)50-43-117)158(211)179-137(104-122-105-171-131-29-11-9-26-128(122)131)159(212)177-133(31-15-18-57-166)156(209)183-152(114(2)194)162(215)181-139)180-157(210)135(103-118-37-44-119-23-5-6-24-120(119)100-118)176-147(202)108-188-61-51-125(52-62-188)172-144(199)54-71-219-77-84-226-88-91-228-86-80-222-74-60-169-142(197)34-13-14-36-148(203)191-106-121-25-7-8-27-129(121)154-153(130-28-10-12-33-140(130)191)184-185-192(154)69-75-223-81-87-224-83-78-220-72-55-145(200)174-132(30-16-20-59-170-164(233)173-124-47-40-116(41-48-124)101-126-107-190(110-150(206)207)68-67-189(109-149(204)205)66-64-186(3)63-65-187(126)4)141(196)53-70-218-76-82-225-89-92-229-94-96-231-98-99-232-97-95-230-93-90-227-85-79-221-73-56-146(201)175-134(163(216)217)32-17-19-58-168-143(198)35-21-22-115-38-45-123(165)46-39-115/h5-12,23-29,33,37-50,100,105,113-114,125-126,132-139,151-152,171,193-195H,13-22,30-32,34-36,51-99,101-104,106-112,166H2,1-4H3,(H2,167,208)(H,168,198)(H,169,197)(H,172,199)(H,174,200)(H,175,201)(H,176,202)(H,177,212)(H,178,213)(H,179,211)(H,180,210)(H,181,215)(H,182,214)(H,183,209)(H,204,205)(H,206,207)(H,216,217)(H2,170,173,233)/t113?,114-,126?,132?,133+,134?,135?,136+,137-,138+,139+,151+,152?/m1/s1.

What are the key properties of 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[(4R,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-naphthalen-2-yl-1-oxopropan-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]-8-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid?

2-[3-[2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[(4R,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-naphthalen-2-yl-1-oxopropan-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]-8-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid has a molecular weight of 3448.95 g/mol, XLogP of 5.50, 105 rotatable bonds, 24 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[2-[2-[2-[4-[3-[2-[2-[2-[13-[6-[2-[2-[2-[2-[3-[[1-[2-[[1-[[(4R,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-3-naphthalen-2-yl-1-oxopropan-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]-8-[[4-[[4,7-bis(carboxymethyl)-1,10-dimethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[4-(4-iodophenyl)butanoylamino]hexanoic acid is sourced from PubChem (CID 161265306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).