(2R)-2-[(3S)-3-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl]-9-[4-[[1,7-bis(carboxymethyl)-4-methyl-1,4,7-triazonan-2-yl]methyl]phenyl]-8-sulfanylidenenonanoic acid;carbon dioxide

C61H85N17O15S — CID 176531087

About (2R)-2-[(3S)-3-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl]-9-[4-[[1,7-bis(carboxymethyl)-4-methyl-1,4,7-triazonan-2-yl]methyl]phenyl]-8-sulfanylidenenonanoic acid;carbon dioxide

(2R)-2-[(3S)-3-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl]-9-[4-[[1,7-bis(carboxymethyl)-4-methyl-1,4,7-triazonan-2-yl]methyl]phenyl]-8-sulfanylidenenonanoic acid;carbon dioxide (PubChem CID 176531087) has the molecular formula C61H85N17O15S and a molecular weight of 1328.52 g/mol. Its IUPAC name is (2R)-2-[(3S)-3-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl]-9-[4-[[1,7-bis(carboxymethyl)-4-methyl-1,4,7-triazonan-2-yl]methyl]phenyl]-8-sulfanylidenenonanoic acid;carbon dioxide.

Molecular Properties

• Compound Name: (2R)-2-[(3S)-3-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl]-9-[4-[[1,7-bis(carboxymethyl)-4-methyl-1,4,7-triazonan-2-yl]methyl]phenyl]-8-sulfanylidenenonanoic acid;carbon dioxide
• PubChem CID: 176531087
• Molecular Formula: C61H85N17O15S
• Molecular Weight: 1328.52 g/mol
• Exact Mass: 1327.61
• IUPAC Name: (2R)-2-[(3S)-3-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl]-9-[4-[[1,7-bis(carboxymethyl)-4-methyl-1,4,7-triazonan-2-yl]methyl]phenyl]-8-sulfanylidenenonanoic acid;carbon dioxide
• SMILES: CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(CC(=S)CCCCC[C@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)CC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)C(=O)O)cc2)C1.O=C=O
• InChI: InChI=1S/C60H85N17O13S.CO2/c1-75-23-24-76(34-49(80)81)25-26-77(35-50(82)83)43(33-75)27-36-11-13-37(14-12-36)28-45(91)9-4-2-3-7-40(56(87)88)30-48(79)46(10-6-22-67-59(63)64)71-54(85)39(8-5-21-66-58(61)62)29-44(78)19-20-47(57(89)90)72-53(84)38-15-17-41(18-16-38)68-31-42-32-69-52-51(70-42)55(86)74-60(65)73-52;2-1-3/h11-18,32,39-40,43,46-47,68H,2-10,19-31,33-35H2,1H3,(H,71,85)(H,72,84)(H,80,81)(H,82,83)(H,87,88)(H,89,90)(H4,61,62,66)(H4,63,64,67)(H3,65,69,73,74,86);/t39-,40-,43?,46+,47+;/m1./s1
• InChIKey: ZIQCXIKILYABKB-XNUKIZGHSA-N
• XLogP: 0.31
• TPSA: 523.78 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1328.52
LogP ≤ 5	0.31
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3S)-3-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl]-9-[4-[[1,7-bis(carboxymethyl)-4-methyl-1,4,7-triazonan-2-yl]methyl]phenyl]-8-sulfanylidenenonanoic acid;carbon dioxide?

The IUPAC name of (2R)-2-[(3S)-3-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl]-9-[4-[[1,7-bis(carboxymethyl)-4-methyl-1,4,7-triazonan-2-yl]methyl]phenyl]-8-sulfanylidenenonanoic acid;carbon dioxide (CID 176531087) is (2R)-2-[(3S)-3-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl]-9-[4-[[1,7-bis(carboxymethyl)-4-methyl-1,4,7-triazonan-2-yl]methyl]phenyl]-8-sulfanylidenenonanoic acid;carbon dioxide.

What is the SMILES notation for (2R)-2-[(3S)-3-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl]-9-[4-[[1,7-bis(carboxymethyl)-4-methyl-1,4,7-triazonan-2-yl]methyl]phenyl]-8-sulfanylidenenonanoic acid;carbon dioxide?

The canonical SMILES for (2R)-2-[(3S)-3-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl]-9-[4-[[1,7-bis(carboxymethyl)-4-methyl-1,4,7-triazonan-2-yl]methyl]phenyl]-8-sulfanylidenenonanoic acid;carbon dioxide is CN1CCN(CC(=O)O)CCN(CC(=O)O)C(Cc2ccc(CC(=S)CCCCC[C@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)CC(=O)CC[C@H](NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)C(=O)O)cc2)C1.O=C=O.

What is the InChIKey of (2R)-2-[(3S)-3-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl]-9-[4-[[1,7-bis(carboxymethyl)-4-methyl-1,4,7-triazonan-2-yl]methyl]phenyl]-8-sulfanylidenenonanoic acid;carbon dioxide?

The InChIKey is ZIQCXIKILYABKB-XNUKIZGHSA-N. The full InChI is InChI=1S/C60H85N17O13S.CO2/c1-75-23-24-76(34-49(80)81)25-26-77(35-50(82)83)43(33-75)27-36-11-13-37(14-12-36)28-45(91)9-4-2-3-7-40(56(87)88)30-48(79)46(10-6-22-67-59(63)64)71-54(85)39(8-5-21-66-58(61)62)29-44(78)19-20-47(57(89)90)72-53(84)38-15-17-41(18-16-38)68-31-42-32-69-52-51(70-42)55(86)74-60(65)73-52;2-1-3/h11-18,32,39-40,43,46-47,68H,2-10,19-31,33-35H2,1H3,(H,71,85)(H,72,84)(H,80,81)(H,82,83)(H,87,88)(H,89,90)(H4,61,62,66)(H4,63,64,67)(H3,65,69,73,74,86);/t39-,40-,43?,46+,47+;/m1./s1.

What are the key properties of (2R)-2-[(3S)-3-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl]-9-[4-[[1,7-bis(carboxymethyl)-4-methyl-1,4,7-triazonan-2-yl]methyl]phenyl]-8-sulfanylidenenonanoic acid;carbon dioxide?

(2R)-2-[(3S)-3-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl]-9-[4-[[1,7-bis(carboxymethyl)-4-methyl-1,4,7-triazonan-2-yl]methyl]phenyl]-8-sulfanylidenenonanoic acid;carbon dioxide has a molecular weight of 1328.52 g/mol, XLogP of 0.31, 39 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3S)-3-[[(2R,7S)-7-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-7-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxoheptanoyl]amino]-6-(diaminomethylideneamino)-2-oxohexyl]-9-[4-[[1,7-bis(carboxymethyl)-4-methyl-1,4,7-triazonan-2-yl]methyl]phenyl]-8-sulfanylidenenonanoic acid;carbon dioxide is sourced from PubChem (CID 176531087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).