3-[(4R,7S,10S)-4-[(3-amino-3-oxopropyl)carbamoyl]-7-[4-(buta-1,3-diynylperoxyamino)butyl]-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]propanoic acid

C28H33N7O11S — CID 59997556

About 3-[(4R,7S,10S)-4-[(3-amino-3-oxopropyl)carbamoyl]-7-[4-(buta-1,3-diynylperoxyamino)butyl]-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]propanoic acid

3-[(4R,7S,10S)-4-[(3-amino-3-oxopropyl)carbamoyl]-7-[4-(buta-1,3-diynylperoxyamino)butyl]-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]propanoic acid (PubChem CID 59997556) has the molecular formula C28H33N7O11S and a molecular weight of 675.68 g/mol. Its IUPAC name is 3-[(4R,7S,10S)-4-[(3-amino-3-oxopropyl)carbamoyl]-7-[4-(buta-1,3-diynylperoxyamino)butyl]-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(4R,7S,10S)-4-[(3-amino-3-oxopropyl)carbamoyl]-7-[4-(buta-1,3-diynylperoxyamino)butyl]-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]propanoic acid
• PubChem CID: 59997556
• Molecular Formula: C28H33N7O11S
• Molecular Weight: 675.68 g/mol
• Exact Mass: 675.20
• IUPAC Name: 3-[(4R,7S,10S)-4-[(3-amino-3-oxopropyl)carbamoyl]-7-[4-(buta-1,3-diynylperoxyamino)butyl]-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]propanoic acid
• SMILES: C#CC#COONCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(=O)NCCC(N)=O)NC1=O
• InChI: InChI=1S/C28H33N7O11S/c1-2-3-14-45-46-31-12-5-4-6-19-27(41)34-21(26(40)30-13-11-23(29)36)16-47-22-9-7-17(35(43)44)15-18(22)25(39)32-20(28(42)33-19)8-10-24(37)38/h1,7,9,15,19-21,31H,4-6,8,10-13,16H2,(H2,29,36)(H,30,40)(H,32,39)(H,33,42)(H,34,41)(H,37,38)/t19-,20-,21-/m0/s1
• InChIKey: GRCMGXJDICIIRC-ACRUOGEOSA-N
• XLogP: -1.16
• TPSA: 270.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	675.68
LogP ≤ 5	-1.16
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,7S,10S)-4-[(3-amino-3-oxopropyl)carbamoyl]-7-[4-(buta-1,3-diynylperoxyamino)butyl]-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]propanoic acid?

The IUPAC name of 3-[(4R,7S,10S)-4-[(3-amino-3-oxopropyl)carbamoyl]-7-[4-(buta-1,3-diynylperoxyamino)butyl]-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]propanoic acid (CID 59997556) is 3-[(4R,7S,10S)-4-[(3-amino-3-oxopropyl)carbamoyl]-7-[4-(buta-1,3-diynylperoxyamino)butyl]-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]propanoic acid.

What is the SMILES notation for 3-[(4R,7S,10S)-4-[(3-amino-3-oxopropyl)carbamoyl]-7-[4-(buta-1,3-diynylperoxyamino)butyl]-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]propanoic acid?

The canonical SMILES for 3-[(4R,7S,10S)-4-[(3-amino-3-oxopropyl)carbamoyl]-7-[4-(buta-1,3-diynylperoxyamino)butyl]-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]propanoic acid is C#CC#COONCCCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)c2cc([N+](=O)[O-])ccc2SC[C@@H](C(=O)NCCC(N)=O)NC1=O.

What is the InChIKey of 3-[(4R,7S,10S)-4-[(3-amino-3-oxopropyl)carbamoyl]-7-[4-(buta-1,3-diynylperoxyamino)butyl]-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]propanoic acid?

The InChIKey is GRCMGXJDICIIRC-ACRUOGEOSA-N. The full InChI is InChI=1S/C28H33N7O11S/c1-2-3-14-45-46-31-12-5-4-6-19-27(41)34-21(26(40)30-13-11-23(29)36)16-47-22-9-7-17(35(43)44)15-18(22)25(39)32-20(28(42)33-19)8-10-24(37)38/h1,7,9,15,19-21,31H,4-6,8,10-13,16H2,(H2,29,36)(H,30,40)(H,32,39)(H,33,42)(H,34,41)(H,37,38)/t19-,20-,21-/m0/s1.

What are the key properties of 3-[(4R,7S,10S)-4-[(3-amino-3-oxopropyl)carbamoyl]-7-[4-(buta-1,3-diynylperoxyamino)butyl]-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]propanoic acid?

3-[(4R,7S,10S)-4-[(3-amino-3-oxopropyl)carbamoyl]-7-[4-(buta-1,3-diynylperoxyamino)butyl]-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]propanoic acid has a molecular weight of 675.68 g/mol, XLogP of -1.16, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,7S,10S)-4-[(3-amino-3-oxopropyl)carbamoyl]-7-[4-(buta-1,3-diynylperoxyamino)butyl]-15-nitro-6,9,12-trioxo-2-thia-5,8,11-triazabicyclo[11.4.0]heptadeca-1(13),14,16-trien-10-yl]propanoic acid is sourced from PubChem (CID 59997556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).