(3S,6S)-3-[[(2R,5S)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]-4-oxooctanedioic acid

C28H43N7O15S — CID 161303963

About (3S,6S)-3-[[(2R,5S)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]-4-oxooctanedioic acid

(3S,6S)-3-[[(2R,5S)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]-4-oxooctanedioic acid (PubChem CID 161303963) has the molecular formula C28H43N7O15S and a molecular weight of 749.75 g/mol. Its IUPAC name is (3S,6S)-3-[[(2R,5S)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]-4-oxooctanedioic acid.

Molecular Properties

• Compound Name: (3S,6S)-3-[[(2R,5S)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]-4-oxooctanedioic acid
• PubChem CID: 161303963
• Molecular Formula: C28H43N7O15S
• Molecular Weight: 749.75 g/mol
• Exact Mass: 749.25
• IUPAC Name: (3S,6S)-3-[[(2R,5S)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]-4-oxooctanedioic acid
• SMILES: NC(N)=NCCC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C28H43N7O15S/c29-14(26(47)48)3-4-20(38)33-15(9-22(41)42)18(36)6-12(2-1-5-32-28(30)31)24(45)34-16(10-23(43)44)19(37)7-13(8-21(39)40)25(46)35-17(11-51)27(49)50/h12-17,51H,1-11,29H2,(H,33,38)(H,34,45)(H,35,46)(H,39,40)(H,41,42)(H,43,44)(H,47,48)(H,49,50)(H4,30,31,32)/t12-,13+,14+,15+,16+,17+/m1/s1
• InChIKey: QVSAUXKIACKOJP-NQCBRMCBSA-N
• XLogP: -3.72
• TPSA: 398.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.75
LogP ≤ 5	-3.72
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	13

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 (3S,6S)-3-[[(2R,5S)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]-4-oxooctanedioic acid?

The IUPAC name of (3S,6S)-3-[[(2R,5S)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]-4-oxooctanedioic acid (CID 161303963) is (3S,6S)-3-[[(2R,5S)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]-4-oxooctanedioic acid.

What is the SMILES notation for (3S,6S)-3-[[(2R,5S)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]-4-oxooctanedioic acid?

The canonical SMILES for (3S,6S)-3-[[(2R,5S)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]-4-oxooctanedioic acid is NC(N)=NCCC[C@H](CC(=O)[C@H](CC(=O)O)NC(=O)CC[C@H](N)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)C[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of (3S,6S)-3-[[(2R,5S)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]-4-oxooctanedioic acid?

The InChIKey is QVSAUXKIACKOJP-NQCBRMCBSA-N. The full InChI is InChI=1S/C28H43N7O15S/c29-14(26(47)48)3-4-20(38)33-15(9-22(41)42)18(36)6-12(2-1-5-32-28(30)31)24(45)34-16(10-23(43)44)19(37)7-13(8-21(39)40)25(46)35-17(11-51)27(49)50/h12-17,51H,1-11,29H2,(H,33,38)(H,34,45)(H,35,46)(H,39,40)(H,41,42)(H,43,44)(H,47,48)(H,49,50)(H4,30,31,32)/t12-,13+,14+,15+,16+,17+/m1/s1.

What are the key properties of (3S,6S)-3-[[(2R,5S)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]-4-oxooctanedioic acid?

(3S,6S)-3-[[(2R,5S)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]-4-oxooctanedioic acid has a molecular weight of 749.75 g/mol, XLogP of -3.72, 27 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S)-3-[[(2R,5S)-5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-6-carboxy-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]amino]-6-[[(1R)-1-carboxy-2-sulfanylethyl]carbamoyl]-4-oxooctanedioic acid is sourced from PubChem (CID 161303963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).