11-amino-4-[[5-[3-[2-[2-[2-[2,6-bis[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(3-carbamimidamidopropyl)-4-oxo-6-sulfanylhexanoyl]amino]-7-(1-carboxyethylcarbamoyl)-5-oxoundecanoic acid

C116H202N30O43S — CID 159497489

About 11-amino-4-[[5-[3-[2-[2-[2-[2,6-bis[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(3-carbamimidamidopropyl)-4-oxo-6-sulfanylhexanoyl]amino]-7-(1-carboxyethylcarbamoyl)-5-oxoundecanoic acid

11-amino-4-[[5-[3-[2-[2-[2-[2,6-bis[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(3-carbamimidamidopropyl)-4-oxo-6-sulfanylhexanoyl]amino]-7-(1-carboxyethylcarbamoyl)-5-oxoundecanoic acid (PubChem CID 159497489) has the molecular formula C116H202N30O43S and a molecular weight of 2737.13 g/mol. Its IUPAC name is 11-amino-4-[[5-[3-[2-[2-[2-[2,6-bis[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(3-carbamimidamidopropyl)-4-oxo-6-sulfanylhexanoyl]amino]-7-(1-carboxyethylcarbamoyl)-5-oxoundecanoic acid.

Molecular Properties

• Compound Name: 11-amino-4-[[5-[3-[2-[2-[2-[2,6-bis[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(3-carbamimidamidopropyl)-4-oxo-6-sulfanylhexanoyl]amino]-7-(1-carboxyethylcarbamoyl)-5-oxoundecanoic acid
• PubChem CID: 159497489
• Molecular Formula: C116H202N30O43S
• Molecular Weight: 2737.13 g/mol
• Exact Mass: 2735.43
• IUPAC Name: 11-amino-4-[[5-[3-[2-[2-[2-[2,6-bis[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(3-carbamimidamidopropyl)-4-oxo-6-sulfanylhexanoyl]amino]-7-(1-carboxyethylcarbamoyl)-5-oxoundecanoic acid
• SMILES: [H]/N=C(\N)NCCCC(CC(=O)C(CS)NC(=O)CCOCCOCCOCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)C(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(CCC(=O)O)C(=O)CC(CCCCN)C(=O)NC(C)C(=O)O
• InChI: InChI=1S/C116H202N30O43S/c1-82(115(185)186)125-110(180)83(11-2-6-19-117)63-90(147)85(16-17-97(154)155)129-111(181)84(12-10-23-124-116(118)119)64-91(148)89(81-190)128-92(149)18-57-187-59-61-189-62-60-188-58-24-123-113(183)87(130-114(184)88(127-96(153)68-134-31-39-141(75-104(168)169)47-55-146(80-109(178)179)56-48-142(40-32-134)76-105(170)171)15-4-8-21-121-94(151)66-132-27-35-137(71-100(160)161)43-51-144(78-107(174)175)52-44-138(36-28-132)72-101(162)163)14-5-9-22-122-112(182)86(126-95(152)67-133-29-37-139(73-102(164)165)45-53-145(79-108(176)177)54-46-140(38-30-133)74-103(166)167)13-3-7-20-120-93(150)65-131-25-33-135(69-98(156)157)41-49-143(77-106(172)173)50-42-136(34-26-131)70-99(158)159/h82-89,190H,2-81,117H2,1H3,(H,120,150)(H,121,151)(H,122,182)(H,123,183)(H,125,180)(H,126,152)(H,127,153)(H,128,149)(H,129,181)(H,130,184)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,185,186)(H4,118,119,124)
• InChIKey: RHCYSWOBAMFDEN-UHFFFAOYSA-N
• XLogP: -12.35
• TPSA: 1014.79 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 48
• Rotatable Bonds: 89
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2737.13
LogP ≤ 5	-12.35
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	48

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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-amino-4-[[5-[3-[2-[2-[2-[2,6-bis[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(3-carbamimidamidopropyl)-4-oxo-6-sulfanylhexanoyl]amino]-7-(1-carboxyethylcarbamoyl)-5-oxoundecanoic acid?

The IUPAC name of 11-amino-4-[[5-[3-[2-[2-[2-[2,6-bis[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(3-carbamimidamidopropyl)-4-oxo-6-sulfanylhexanoyl]amino]-7-(1-carboxyethylcarbamoyl)-5-oxoundecanoic acid (CID 159497489) is 11-amino-4-[[5-[3-[2-[2-[2-[2,6-bis[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(3-carbamimidamidopropyl)-4-oxo-6-sulfanylhexanoyl]amino]-7-(1-carboxyethylcarbamoyl)-5-oxoundecanoic acid.

What is the SMILES notation for 11-amino-4-[[5-[3-[2-[2-[2-[2,6-bis[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(3-carbamimidamidopropyl)-4-oxo-6-sulfanylhexanoyl]amino]-7-(1-carboxyethylcarbamoyl)-5-oxoundecanoic acid?

The canonical SMILES for 11-amino-4-[[5-[3-[2-[2-[2-[2,6-bis[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(3-carbamimidamidopropyl)-4-oxo-6-sulfanylhexanoyl]amino]-7-(1-carboxyethylcarbamoyl)-5-oxoundecanoic acid is [H]/N=C(\N)NCCCC(CC(=O)C(CS)NC(=O)CCOCCOCCOCCNC(=O)C(CCCCNC(=O)C(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)C(CCCCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)NC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C(=O)NC(CCC(=O)O)C(=O)CC(CCCCN)C(=O)NC(C)C(=O)O.

What is the InChIKey of 11-amino-4-[[5-[3-[2-[2-[2-[2,6-bis[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(3-carbamimidamidopropyl)-4-oxo-6-sulfanylhexanoyl]amino]-7-(1-carboxyethylcarbamoyl)-5-oxoundecanoic acid?

The InChIKey is RHCYSWOBAMFDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H202N30O43S/c1-82(115(185)186)125-110(180)83(11-2-6-19-117)63-90(147)85(16-17-97(154)155)129-111(181)84(12-10-23-124-116(118)119)64-91(148)89(81-190)128-92(149)18-57-187-59-61-189-62-60-188-58-24-123-113(183)87(130-114(184)88(127-96(153)68-134-31-39-141(75-104(168)169)47-55-146(80-109(178)179)56-48-142(40-32-134)76-105(170)171)15-4-8-21-121-94(151)66-132-27-35-137(71-100(160)161)43-51-144(78-107(174)175)52-44-138(36-28-132)72-101(162)163)14-5-9-22-122-112(182)86(126-95(152)67-133-29-37-139(73-102(164)165)45-53-145(79-108(176)177)54-46-140(38-30-133)74-103(166)167)13-3-7-20-120-93(150)65-131-25-33-135(69-98(156)157)41-49-143(77-106(172)173)50-42-136(34-26-131)70-99(158)159/h82-89,190H,2-81,117H2,1H3,(H,120,150)(H,121,151)(H,122,182)(H,123,183)(H,125,180)(H,126,152)(H,127,153)(H,128,149)(H,129,181)(H,130,184)(H,154,155)(H,156,157)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,172,173)(H,174,175)(H,176,177)(H,178,179)(H,185,186)(H4,118,119,124).

What are the key properties of 11-amino-4-[[5-[3-[2-[2-[2-[2,6-bis[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(3-carbamimidamidopropyl)-4-oxo-6-sulfanylhexanoyl]amino]-7-(1-carboxyethylcarbamoyl)-5-oxoundecanoic acid?

11-amino-4-[[5-[3-[2-[2-[2-[2,6-bis[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(3-carbamimidamidopropyl)-4-oxo-6-sulfanylhexanoyl]amino]-7-(1-carboxyethylcarbamoyl)-5-oxoundecanoic acid has a molecular weight of 2737.13 g/mol, XLogP of -12.35, 89 rotatable bonds, 29 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 11-amino-4-[[5-[3-[2-[2-[2-[2,6-bis[2,6-bis[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexanoylamino]hexanoylamino]ethoxy]ethoxy]ethoxy]propanoylamino]-2-(3-carbamimidamidopropyl)-4-oxo-6-sulfanylhexanoyl]amino]-7-(1-carboxyethylcarbamoyl)-5-oxoundecanoic acid is sourced from PubChem (CID 159497489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).