(3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide

C18H30ClN11O3 — CID 10791012

About (3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide

(3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide (PubChem CID 10791012) has the molecular formula C18H30ClN11O3 and a molecular weight of 483.97 g/mol. Its IUPAC name is (3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide.

Molecular Properties

• Compound Name: (3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
• PubChem CID: 10791012
• Molecular Formula: C18H30ClN11O3
• Molecular Weight: 483.97 g/mol
• Exact Mass: 483.22
• IUPAC Name: (3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide
• SMILES: C[C@@H]1Nc2nc(Cl)nc(n2)NCCCC[C@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC1=O
• InChI: InChI=1S/C18H30ClN11O3/c1-9-13(32)27-11(6-4-8-23-16(21)22)14(33)26-10(12(20)31)5-2-3-7-24-17-28-15(19)29-18(25-9)30-17/h9-11H,2-8H2,1H3,(H2,20,31)(H,26,33)(H,27,32)(H4,21,22,23)(H2,24,25,28,29,30)/t9-,10+,11-/m0/s1
• InChIKey: DBAWQCGBANEDRI-AXFHLTTASA-N
• XLogP: -1.57
• TPSA: 228.42 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.97
LogP ≤ 5	-1.57
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide?

The IUPAC name of (3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide (CID 10791012) is (3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide.

What is the SMILES notation for (3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide?

The canonical SMILES for (3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide is C[C@@H]1Nc2nc(Cl)nc(n2)NCCCC[C@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC1=O.

What is the InChIKey of (3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide?

The InChIKey is DBAWQCGBANEDRI-AXFHLTTASA-N. The full InChI is InChI=1S/C18H30ClN11O3/c1-9-13(32)27-11(6-4-8-23-16(21)22)14(33)26-10(12(20)31)5-2-3-7-24-17-28-15(19)29-18(25-9)30-17/h9-11H,2-8H2,1H3,(H2,20,31)(H,26,33)(H,27,32)(H4,21,22,23)(H2,24,25,28,29,30)/t9-,10+,11-/m0/s1.

What are the key properties of (3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide?

(3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide has a molecular weight of 483.97 g/mol, XLogP of -1.57, 5 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9R)-17-chloro-6-[3-(diaminomethylideneamino)propyl]-3-methyl-4,7-dioxo-2,5,8,14,16,18,19-heptazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-9-carboxamide is sourced from PubChem (CID 10791012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).