(2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[1-[3-(1,3-dihydropyrrol-2-ylideneamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[7-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-(propylamino)hexan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C67H112N18O26P2 — CID 136649380

About (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[1-[3-(1,3-dihydropyrrol-2-ylideneamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[7-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-(propylamino)hexan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

(2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[1-[3-(1,3-dihydropyrrol-2-ylideneamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[7-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-(propylamino)hexan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 136649380) has the molecular formula C67H112N18O26P2 and a molecular weight of 1647.68 g/mol. Its IUPAC name is (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[1-[3-(1,3-dihydropyrrol-2-ylideneamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[7-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-(propylamino)hexan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[1-[3-(1,3-dihydropyrrol-2-ylideneamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[7-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-(propylamino)hexan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 136649380
• Molecular Formula: C67H112N18O26P2
• Molecular Weight: 1647.68 g/mol
• Exact Mass: 1646.75
• IUPAC Name: (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[1-[3-(1,3-dihydropyrrol-2-ylideneamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[7-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-(propylamino)hexan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCNC(=O)[C@@H](CCCCNC(=O)CN(CP(=O)(O)O)CP(=O)(O)O)NC(=O)CN1CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)NCCCCCC(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCC/N=C2\CC=CN2)c1)C(=O)O
• InChI: InChI=1S/C38H54N10O13.C29H58N8O13P2/c49-31(44-28(38(60)61)20-42-37(59)26-8-9-29-27(18-26)19-43-48(29)13-5-12-40-30-6-4-11-39-30)7-2-1-3-10-41-32(50)21-46(23-34(53)54)16-14-45(22-33(51)52)15-17-47(24-35(55)56)25-36(57)58;1-3-8-31-29(44)24(7-5-6-9-30-25(38)18-37(22-51(45,46)47)23-52(48,49)50)32-26(39)19-34-12-10-33(4-2)11-13-35(20-27(40)41)16-17-36(15-14-34)21-28(42)43/h4,8-9,11,18-19,28H,1-3,5-7,10,12-17,20-25H2,(H,39,40)(H,41,50)(H,42,59)(H,44,49)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,60,61);24H,3-23H2,1-2H3,(H,30,38)(H,31,44)(H,32,39)(H,40,41)(H,42,43)(H2,45,46,47)(H2,48,49,50)/t28-;24-/m01/s1
• InChIKey: SNADUUCEELSVCB-OJEALMITSA-N
• XLogP: -4.18
• TPSA: 618.89 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 26
• Rotatable Bonds: 53
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1647.68
LogP ≤ 5	-4.18
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[1-[3-(1,3-dihydropyrrol-2-ylideneamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[7-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-(propylamino)hexan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[1-[3-(1,3-dihydropyrrol-2-ylideneamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[7-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-(propylamino)hexan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 136649380) is (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[1-[3-(1,3-dihydropyrrol-2-ylideneamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[7-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-(propylamino)hexan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[1-[3-(1,3-dihydropyrrol-2-ylideneamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[7-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-(propylamino)hexan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[1-[3-(1,3-dihydropyrrol-2-ylideneamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[7-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-(propylamino)hexan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCNC(=O)[C@@H](CCCCNC(=O)CN(CP(=O)(O)O)CP(=O)(O)O)NC(=O)CN1CCN(CC)CCN(CC(=O)O)CCN(CC(=O)O)CC1.O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)NCCCCCC(=O)N[C@@H](CNC(=O)c1ccc2c(cnn2CCC/N=C2\CC=CN2)c1)C(=O)O.

What is the InChIKey of (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[1-[3-(1,3-dihydropyrrol-2-ylideneamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[7-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-(propylamino)hexan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is SNADUUCEELSVCB-OJEALMITSA-N. The full InChI is InChI=1S/C38H54N10O13.C29H58N8O13P2/c49-31(44-28(38(60)61)20-42-37(59)26-8-9-29-27(18-26)19-43-48(29)13-5-12-40-30-6-4-11-39-30)7-2-1-3-10-41-32(50)21-46(23-34(53)54)16-14-45(22-33(51)52)15-17-47(24-35(55)56)25-36(57)58;1-3-8-31-29(44)24(7-5-6-9-30-25(38)18-37(22-51(45,46)47)23-52(48,49)50)32-26(39)19-34-12-10-33(4-2)11-13-35(20-27(40)41)16-17-36(15-14-34)21-28(42)43/h4,8-9,11,18-19,28H,1-3,5-7,10,12-17,20-25H2,(H,39,40)(H,41,50)(H,42,59)(H,44,49)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,60,61);24H,3-23H2,1-2H3,(H,30,38)(H,31,44)(H,32,39)(H,40,41)(H,42,43)(H2,45,46,47)(H2,48,49,50)/t28-;24-/m01/s1.

What are the key properties of (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[1-[3-(1,3-dihydropyrrol-2-ylideneamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[7-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-(propylamino)hexan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

(2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[1-[3-(1,3-dihydropyrrol-2-ylideneamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[7-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-(propylamino)hexan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1647.68 g/mol, XLogP of -4.18, 53 rotatable bonds, 18 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[6-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]hexanoylamino]-3-[[1-[3-(1,3-dihydropyrrol-2-ylideneamino)propyl]indazole-5-carbonyl]amino]propanoic acid;2-[7-[2-[[(2R)-6-[[2-[bis(phosphonomethyl)amino]acetyl]amino]-1-oxo-1-(propylamino)hexan-2-yl]amino]-2-oxoethyl]-4-(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 136649380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).