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

C23H43N7O4 — CID 71566713

IUPACN-[(3S,6S,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclopentadec-9-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@](C)(NC(=O)C(C)C)CCCCCCNC1=O
InChIInChI=1S/C23H43N7O4/c1-5-16-19(32)26-13-9-7-6-8-12-23(4,30-18(31)15(2)3)21(34)29-17(20(33)28-16)11-10-14-27-22(24)25/h15-17H,5-14H2,1-4H3,(H,26,32)(H,28,33)(H,29,34)(H,30,31)(H4,24,25,27)/t16-,17-,23+/m0/s1
InChIKeyMPVOXWRVJVMKGM-HKARXFIJSA-N
MW481.64 g/mol
LogP0.03
Rot. Bonds7

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

N-[(3S,6S,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclopentadec-9-yl]-2-methylpropanamide (PubChem CID 71566713) has the molecular formula C23H43N7O4 and a molecular weight of 481.64 g/mol. Its IUPAC name is N-[(3S,6S,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclopentadec-9-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(3S,6S,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclopentadec-9-yl]-2-methylpropanamide
PubChem CID71566713
Molecular FormulaC23H43N7O4
Molecular Weight481.64 g/mol
Exact Mass481.34
IUPAC NameN-[(3S,6S,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclopentadec-9-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@](C)(NC(=O)C(C)C)CCCCCCNC1=O
InChIInChI=1S/C23H43N7O4/c1-5-16-19(32)26-13-9-7-6-8-12-23(4,30-18(31)15(2)3)21(34)29-17(20(33)28-16)11-10-14-27-22(24)25/h15-17H,5-14H2,1-4H3,(H,26,32)(H,28,33)(H,29,34)(H,30,31)(H4,24,25,27)/t16-,17-,23+/m0/s1
InChIKeyMPVOXWRVJVMKGM-HKARXFIJSA-N
XLogP0.03
TPSA180.80 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.64
LogP ≤ 50.03
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,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclopentadec-9-yl]-2-methylpropanamide?
The IUPAC name of N-[(3S,6S,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclopentadec-9-yl]-2-methylpropanamide (CID 71566713) is N-[(3S,6S,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclopentadec-9-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(3S,6S,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclopentadec-9-yl]-2-methylpropanamide?
The canonical SMILES for N-[(3S,6S,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclopentadec-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)CCCCCCNC1=O.
What is the InChIKey of N-[(3S,6S,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclopentadec-9-yl]-2-methylpropanamide?
The InChIKey is MPVOXWRVJVMKGM-HKARXFIJSA-N. The full InChI is InChI=1S/C23H43N7O4/c1-5-16-19(32)26-13-9-7-6-8-12-23(4,30-18(31)15(2)3)21(34)29-17(20(33)28-16)11-10-14-27-22(24)25/h15-17H,5-14H2,1-4H3,(H,26,32)(H,28,33)(H,29,34)(H,30,31)(H4,24,25,27)/t16-,17-,23+/m0/s1.
What are the key properties of N-[(3S,6S,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclopentadec-9-yl]-2-methylpropanamide?
N-[(3S,6S,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclopentadec-9-yl]-2-methylpropanamide has a molecular weight of 481.64 g/mol, XLogP of 0.03, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S,9R)-6-[3-(diaminomethylideneamino)propyl]-3-ethyl-9-methyl-2,5,8-trioxo-1,4,7-triazacyclopentadec-9-yl]-2-methylpropanamide is sourced from PubChem (CID 71566713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).