N-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacycloheptadec-9-yl]-2-methylpropanamide

C25H47N7O4 — CID 71585887

IUPACN-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacycloheptadec-9-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@](C)(NC(=O)C(C)C)CCCCCCCCNC1=O
InChIInChI=1S/C25H47N7O4/c1-5-18-21(34)28-15-11-9-7-6-8-10-14-25(4,32-20(33)17(2)3)23(36)31-19(22(35)30-18)13-12-16-29-24(26)27/h17-19H,5-16H2,1-4H3,(H,28,34)(H,30,35)(H,31,36)(H,32,33)(H4,26,27,29)/t18-,19-,25-/m0/s1
InChIKeyKRPPKANNWPFOKH-MHPIHPPYSA-N
MW509.70 g/mol
LogP0.81
Rot. Bonds7

About N-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacycloheptadec-9-yl]-2-methylpropanamide

N-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacycloheptadec-9-yl]-2-methylpropanamide (PubChem CID 71585887) has the molecular formula C25H47N7O4 and a molecular weight of 509.70 g/mol. Its IUPAC name is N-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacycloheptadec-9-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacycloheptadec-9-yl]-2-methylpropanamide
PubChem CID71585887
Molecular FormulaC25H47N7O4
Molecular Weight509.70 g/mol
Exact Mass509.37
IUPAC NameN-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacycloheptadec-9-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@](C)(NC(=O)C(C)C)CCCCCCCCNC1=O
InChIInChI=1S/C25H47N7O4/c1-5-18-21(34)28-15-11-9-7-6-8-10-14-25(4,32-20(33)17(2)3)23(36)31-19(22(35)30-18)13-12-16-29-24(26)27/h17-19H,5-16H2,1-4H3,(H,28,34)(H,30,35)(H,31,36)(H,32,33)(H4,26,27,29)/t18-,19-,25-/m0/s1
InChIKeyKRPPKANNWPFOKH-MHPIHPPYSA-N
XLogP0.81
TPSA180.80 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 50.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacycloheptadec-9-yl]-2-methylpropanamide?
The IUPAC name of N-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacycloheptadec-9-yl]-2-methylpropanamide (CID 71585887) is N-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacycloheptadec-9-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacycloheptadec-9-yl]-2-methylpropanamide?
The canonical SMILES for N-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacycloheptadec-9-yl]-2-methylpropanamide is CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@](C)(NC(=O)C(C)C)CCCCCCCCNC1=O.
What is the InChIKey of N-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacycloheptadec-9-yl]-2-methylpropanamide?
The InChIKey is KRPPKANNWPFOKH-MHPIHPPYSA-N. The full InChI is InChI=1S/C25H47N7O4/c1-5-18-21(34)28-15-11-9-7-6-8-10-14-25(4,32-20(33)17(2)3)23(36)31-19(22(35)30-18)13-12-16-29-24(26)27/h17-19H,5-16H2,1-4H3,(H,28,34)(H,30,35)(H,31,36)(H,32,33)(H4,26,27,29)/t18-,19-,25-/m0/s1.
What are the key properties of N-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacycloheptadec-9-yl]-2-methylpropanamide?
N-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacycloheptadec-9-yl]-2-methylpropanamide has a molecular weight of 509.70 g/mol, XLogP of 0.81, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacycloheptadec-9-yl]-2-methylpropanamide is sourced from PubChem (CID 71585887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).