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

C24H45N7O4 — CID 71585888

IUPACN-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclohexadec-9-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@](C)(NC(=O)C(C)C)CCCCCCCNC1=O
InChIInChI=1S/C24H45N7O4/c1-5-17-20(33)27-14-10-8-6-7-9-13-24(4,31-19(32)16(2)3)22(35)30-18(21(34)29-17)12-11-15-28-23(25)26/h16-18H,5-15H2,1-4H3,(H,27,33)(H,29,34)(H,30,35)(H,31,32)(H4,25,26,28)/t17-,18-,24-/m0/s1
InChIKeyZMTCJMNSHDRLQB-XFAGBWLFSA-N
MW495.67 g/mol
LogP0.42
Rot. Bonds7

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

N-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclohexadec-9-yl]-2-methylpropanamide (PubChem CID 71585888) has the molecular formula C24H45N7O4 and a molecular weight of 495.67 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-triazacyclohexadec-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-triazacyclohexadec-9-yl]-2-methylpropanamide
PubChem CID71585888
Molecular FormulaC24H45N7O4
Molecular Weight495.67 g/mol
Exact Mass495.35
IUPAC NameN-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclohexadec-9-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@](C)(NC(=O)C(C)C)CCCCCCCNC1=O
InChIInChI=1S/C24H45N7O4/c1-5-17-20(33)27-14-10-8-6-7-9-13-24(4,31-19(32)16(2)3)22(35)30-18(21(34)29-17)12-11-15-28-23(25)26/h16-18H,5-15H2,1-4H3,(H,27,33)(H,29,34)(H,30,35)(H,31,32)(H4,25,26,28)/t17-,18-,24-/m0/s1
InChIKeyZMTCJMNSHDRLQB-XFAGBWLFSA-N
XLogP0.42
TPSA180.80 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 50.42
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-triazacyclohexadec-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-triazacyclohexadec-9-yl]-2-methylpropanamide (CID 71585888) is N-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclohexadec-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-triazacyclohexadec-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-triazacyclohexadec-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)CCCCCCCNC1=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-triazacyclohexadec-9-yl]-2-methylpropanamide?
The InChIKey is ZMTCJMNSHDRLQB-XFAGBWLFSA-N. The full InChI is InChI=1S/C24H45N7O4/c1-5-17-20(33)27-14-10-8-6-7-9-13-24(4,31-19(32)16(2)3)22(35)30-18(21(34)29-17)12-11-15-28-23(25)26/h16-18H,5-15H2,1-4H3,(H,27,33)(H,29,34)(H,30,35)(H,31,32)(H4,25,26,28)/t17-,18-,24-/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-triazacyclohexadec-9-yl]-2-methylpropanamide?
N-[(3S,6S,9S)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclohexadec-9-yl]-2-methylpropanamide has a molecular weight of 495.67 g/mol, XLogP of 0.42, 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-triazacyclohexadec-9-yl]-2-methylpropanamide is sourced from PubChem (CID 71585888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).