2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[2-[2-[3-[[5-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-[4-[3-[4-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C162H238N40O46 — CID 177126379

About 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[2-[2-[3-[[5-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-[4-[3-[4-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[2-[2-[3-[[5-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-[4-[3-[4-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 177126379) has the molecular formula C162H238N40O46 and a molecular weight of 3481.92 g/mol. Its IUPAC name is 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[2-[2-[3-[[5-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-[4-[3-[4-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[2-[2-[3-[[5-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-[4-[3-[4-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 177126379
• Molecular Formula: C162H238N40O46
• Molecular Weight: 3481.92 g/mol
• Exact Mass: 3479.75
• IUPAC Name: 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[2-[2-[3-[[5-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-[4-[3-[4-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCCOCCOCCC(=O)NC(CCC(=O)N2CCN(CCCOc3ccc4nccc(C(=O)NCC(=O)N5CCC[C@H]5C#N)c4c3)CC2)C(=O)N2CCN(CCCOc3ccc4nccc(C(=O)NCC(=O)N5CCC[C@H]5[N+]#[C-])c4c3)CC2)C(=O)NCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C162H238N40O46/c1-168-131-27-15-55-202(131)142(213)104-181-149(225)115-39-48-170-119-31-29-113(97-117(115)119)248-73-17-53-194-66-70-200(71-67-194)160(236)126(34-37-140(211)199-68-64-193(65-69-199)52-16-72-247-112-28-30-118-116(96-112)114(38-47-169-118)148(224)180-103-141(212)201-54-14-22-111(201)100-163)184-136(207)42-76-239-80-83-241-78-51-175-151(227)125(183-139(210)105-195-56-58-196(106-145(218)219)60-62-198(108-147(222)223)63-61-197(59-57-195)107-146(220)221)33-36-135(206)182-124(150(226)174-50-79-242-85-89-246-93-91-244-87-82-238-75-41-134(205)172-44-11-9-24-123-155(231)188-121(26-13-46-177-162(166)167)153(229)179-102-138(209)186-130(99-144(216)217)159(235)192-128(157(233)190-123)95-110-20-6-3-7-21-110)32-35-132(203)173-49-77-240-84-88-245-92-90-243-86-81-237-74-40-133(204)171-43-10-8-23-122-154(230)187-120(25-12-45-176-161(164)165)152(228)178-101-137(208)185-129(98-143(214)215)158(234)191-127(156(232)189-122)94-109-18-4-2-5-19-109/h2-7,18-21,28-31,38-39,47-48,96-97,111,120-131H,8-17,22-27,32-37,40-46,49-95,98-99,101-108H2,(H,171,204)(H,172,205)(H,173,203)(H,174,226)(H,175,227)(H,178,228)(H,179,229)(H,180,224)(H,181,225)(H,182,206)(H,183,210)(H,184,207)(H,185,208)(H,186,209)(H,187,230)(H,188,231)(H,189,232)(H,190,233)(H,191,234)(H,192,235)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H4,164,165,176)(H4,166,167,177)/t111-,120-,121-,122-,123-,124?,125?,126?,127+,128+,129-,130-,131-/m0/s1
• InChIKey: JJJAWUGMBQIATN-AVWWWHEHSA-N
• XLogP: -8.22
• TPSA: 1157.67 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 52
• Rotatable Bonds: 104
• Heavy Atoms: 248
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3481.92
LogP ≤ 5	-8.22
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[2-[2-[3-[[5-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-[4-[3-[4-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[2-[2-[3-[[5-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-[4-[3-[4-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 177126379) is 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[2-[2-[3-[[5-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-[4-[3-[4-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[2-[2-[3-[[5-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-[4-[3-[4-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[2-[2-[3-[[5-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-[4-[3-[4-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCNC(=O)CCC(NC(=O)CCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)C(=O)NCCOCCOCCC(=O)NC(CCC(=O)N2CCN(CCCOc3ccc4nccc(C(=O)NCC(=O)N5CCC[C@H]5C#N)c4c3)CC2)C(=O)N2CCN(CCCOc3ccc4nccc(C(=O)NCC(=O)N5CCC[C@H]5[N+]#[C-])c4c3)CC2)C(=O)NCCOCCOCCOCCOCCC(=O)NCCCC[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN/C(N)=N/[H])NC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[2-[2-[3-[[5-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-[4-[3-[4-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is JJJAWUGMBQIATN-AVWWWHEHSA-N. The full InChI is InChI=1S/C162H238N40O46/c1-168-131-27-15-55-202(131)142(213)104-181-149(225)115-39-48-170-119-31-29-113(97-117(115)119)248-73-17-53-194-66-70-200(71-67-194)160(236)126(34-37-140(211)199-68-64-193(65-69-199)52-16-72-247-112-28-30-118-116(96-112)114(38-47-169-118)148(224)180-103-141(212)201-54-14-22-111(201)100-163)184-136(207)42-76-239-80-83-241-78-51-175-151(227)125(183-139(210)105-195-56-58-196(106-145(218)219)60-62-198(108-147(222)223)63-61-197(59-57-195)107-146(220)221)33-36-135(206)182-124(150(226)174-50-79-242-85-89-246-93-91-244-87-82-238-75-41-134(205)172-44-11-9-24-123-155(231)188-121(26-13-46-177-162(166)167)153(229)179-102-138(209)186-130(99-144(216)217)159(235)192-128(157(233)190-123)95-110-20-6-3-7-21-110)32-35-132(203)173-49-77-240-84-88-245-92-90-243-86-81-237-74-40-133(204)171-43-10-8-23-122-154(230)187-120(25-12-45-176-161(164)165)152(228)178-101-137(208)185-129(98-143(214)215)158(234)191-127(156(232)189-122)94-109-18-4-2-5-19-109/h2-7,18-21,28-31,38-39,47-48,96-97,111,120-131H,8-17,22-27,32-37,40-46,49-95,98-99,101-108H2,(H,171,204)(H,172,205)(H,173,203)(H,174,226)(H,175,227)(H,178,228)(H,179,229)(H,180,224)(H,181,225)(H,182,206)(H,183,210)(H,184,207)(H,185,208)(H,186,209)(H,187,230)(H,188,231)(H,189,232)(H,190,233)(H,191,234)(H,192,235)(H,214,215)(H,216,217)(H,218,219)(H,220,221)(H,222,223)(H4,164,165,176)(H4,166,167,177)/t111-,120-,121-,122-,123-,124?,125?,126?,127+,128+,129-,130-,131-/m0/s1.

What are the key properties of 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[2-[2-[3-[[5-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-[4-[3-[4-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[2-[2-[3-[[5-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-[4-[3-[4-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 3481.92 g/mol, XLogP of -8.22, 104 rotatable bonds, 31 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,8S,11S)-5-benzyl-8-[4-[3-[2-[2-[2-[2-[[5-[2-[2-[2-[2-[3-[4-[(2S,5S,11S,14R)-14-benzyl-5-(3-carbamimidamidopropyl)-11-(carboxymethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]butylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-[[5-[2-[2-[3-[[5-[4-[3-[4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1-[4-[3-[4-[[2-[(2R)-2-isocyanopyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxypropyl]piperazin-1-yl]-1,5-dioxopentan-2-yl]amino]-3-oxopropoxy]ethoxy]ethylamino]-5-oxo-4-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butyl]-11-(3-carbamimidamidopropyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 177126379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).