(4S)-4-[[(2S)-2-[[(2R)-2-amino-3-[1-[3-[[1,3-bis[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]-2-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

C100H167N35O35S — CID 177491808

About (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-[1-[3-[[1,3-bis[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]-2-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2R)-2-amino-3-[1-[3-[[1,3-bis[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]-2-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 177491808) has the molecular formula C100H167N35O35S and a molecular weight of 2451.71 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-[1-[3-[[1,3-bis[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]-2-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-[1-[3-[[1,3-bis[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]-2-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 177491808
• Molecular Formula: C100H167N35O35S
• Molecular Weight: 2451.71 g/mol
• Exact Mass: 2450.21
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-[1-[3-[[1,3-bis[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]-2-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CSC1CC(=O)N(CCC(=O)NC(COCc2cn(CCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)nn2)(COCc2cn(CCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)nn2)COCc2cn(CCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)nn2)C1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C100H167N35O35S/c1-69(98(166)167)109-94(162)74(8-2-3-13-101)111-96(164)76(10-11-83(141)142)112-95(163)75(9-4-14-108-99(103)104)110-93(161)73(102)65-171-77-46-82(140)135(97(77)165)21-12-78(136)113-100(66-168-62-70-47-132(117-114-70)18-5-15-105-79(137)50-120-22-28-123(53-84(143)144)34-40-129(59-90(155)156)41-35-124(29-23-120)54-85(145)146,67-169-63-71-48-133(118-115-71)19-6-16-106-80(138)51-121-24-30-125(55-86(147)148)36-42-130(60-91(157)158)43-37-126(31-25-121)56-87(149)150)68-170-64-72-49-134(119-116-72)20-7-17-107-81(139)52-122-26-32-127(57-88(151)152)38-44-131(61-92(159)160)45-39-128(33-27-122)58-89(153)154/h47-49,69,73-77H,2-46,50-68,101-102H2,1H3,(H,105,137)(H,106,138)(H,107,139)(H,109,162)(H,110,161)(H,111,164)(H,112,163)(H,113,136)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,166,167)(H4,103,104,108)/t69-,73-,74-,75-,76-,77?/m0/s1
• InChIKey: GRNQYTXDVDNMIP-WHWMPXPOSA-N
• XLogP: -12.91
• TPSA: 953.12 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 49
• Rotatable Bonds: 75
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2451.71
LogP ≤ 5	-12.91
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-[1-[3-[[1,3-bis[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]-2-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-[1-[3-[[1,3-bis[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]-2-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid (CID 177491808) is (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-[1-[3-[[1,3-bis[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]-2-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-[1-[3-[[1,3-bis[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]-2-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-[1-[3-[[1,3-bis[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]-2-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H](N)CSC1CC(=O)N(CCC(=O)NC(COCc2cn(CCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)nn2)(COCc2cn(CCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)nn2)COCc2cn(CCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC3)nn2)C1=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-[1-[3-[[1,3-bis[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]-2-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is GRNQYTXDVDNMIP-WHWMPXPOSA-N. The full InChI is InChI=1S/C100H167N35O35S/c1-69(98(166)167)109-94(162)74(8-2-3-13-101)111-96(164)76(10-11-83(141)142)112-95(163)75(9-4-14-108-99(103)104)110-93(161)73(102)65-171-77-46-82(140)135(97(77)165)21-12-78(136)113-100(66-168-62-70-47-132(117-114-70)18-5-15-105-79(137)50-120-22-28-123(53-84(143)144)34-40-129(59-90(155)156)41-35-124(29-23-120)54-85(145)146,67-169-63-71-48-133(118-115-71)19-6-16-106-80(138)51-121-24-30-125(55-86(147)148)36-42-130(60-91(157)158)43-37-126(31-25-121)56-87(149)150)68-170-64-72-49-134(119-116-72)20-7-17-107-81(139)52-122-26-32-127(57-88(151)152)38-44-131(61-92(159)160)45-39-128(33-27-122)58-89(153)154/h47-49,69,73-77H,2-46,50-68,101-102H2,1H3,(H,105,137)(H,106,138)(H,107,139)(H,109,162)(H,110,161)(H,111,164)(H,112,163)(H,113,136)(H,141,142)(H,143,144)(H,145,146)(H,147,148)(H,149,150)(H,151,152)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,166,167)(H4,103,104,108)/t69-,73-,74-,75-,76-,77?/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-[1-[3-[[1,3-bis[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]-2-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2R)-2-amino-3-[1-[3-[[1,3-bis[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]-2-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 2451.71 g/mol, XLogP of -12.91, 75 rotatable bonds, 24 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2R)-2-amino-3-[1-[3-[[1,3-bis[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxy]-2-[[1-[3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 177491808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).