N-[(2S,5R,10R,13R)-5-(4-chlorophenyl)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide

C28H42ClN7O5 — CID 158654195

IUPACN-[(2S,5R,10R,13R)-5-(4-chlorophenyl)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C28H42ClN7O5/c1-5-20-25(40)35-22(17-8-10-19(29)11-9-17)26(41)32-14-12-28(4,36-23(38)16(2)3)21(37)15-18(24(39)34-20)7-6-13-33-27(30)31/h8-11,16,18,20,22H,5-7,12-15H2,1-4H3,(H,32,41)(H,34,39)(H,35,40)(H,36,38)(H4,30,31,33)/t18-,20+,22-,28-/m1/s1
InChIKeyIBXRLLWRDBCQRZ-QKCDZWGCSA-N
MW592.14 g/mol
LogP1.07
Rot. Bonds8

About N-[(2S,5R,10R,13R)-5-(4-chlorophenyl)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide

N-[(2S,5R,10R,13R)-5-(4-chlorophenyl)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide (PubChem CID 158654195) has the molecular formula C28H42ClN7O5 and a molecular weight of 592.14 g/mol. Its IUPAC name is N-[(2S,5R,10R,13R)-5-(4-chlorophenyl)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S,5R,10R,13R)-5-(4-chlorophenyl)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide
PubChem CID158654195
Molecular FormulaC28H42ClN7O5
Molecular Weight592.14 g/mol
Exact Mass591.29
IUPAC NameN-[(2S,5R,10R,13R)-5-(4-chlorophenyl)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide
SMILESCC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](c2ccc(Cl)cc2)NC1=O
InChIInChI=1S/C28H42ClN7O5/c1-5-20-25(40)35-22(17-8-10-19(29)11-9-17)26(41)32-14-12-28(4,36-23(38)16(2)3)21(37)15-18(24(39)34-20)7-6-13-33-27(30)31/h8-11,16,18,20,22H,5-7,12-15H2,1-4H3,(H,32,41)(H,34,39)(H,35,40)(H,36,38)(H4,30,31,33)/t18-,20+,22-,28-/m1/s1
InChIKeyIBXRLLWRDBCQRZ-QKCDZWGCSA-N
XLogP1.07
TPSA197.87 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.14
LogP ≤ 51.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-[(2S,5R,10R,13R)-5-(4-chlorophenyl)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide?
The IUPAC name of N-[(2S,5R,10R,13R)-5-(4-chlorophenyl)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide (CID 158654195) is N-[(2S,5R,10R,13R)-5-(4-chlorophenyl)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2S,5R,10R,13R)-5-(4-chlorophenyl)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2S,5R,10R,13R)-5-(4-chlorophenyl)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide is CC[C@@H]1NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@](C)(NC(=O)C(C)C)CCNC(=O)[C@@H](c2ccc(Cl)cc2)NC1=O.
What is the InChIKey of N-[(2S,5R,10R,13R)-5-(4-chlorophenyl)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide?
The InChIKey is IBXRLLWRDBCQRZ-QKCDZWGCSA-N. The full InChI is InChI=1S/C28H42ClN7O5/c1-5-20-25(40)35-22(17-8-10-19(29)11-9-17)26(41)32-14-12-28(4,36-23(38)16(2)3)21(37)15-18(24(39)34-20)7-6-13-33-27(30)31/h8-11,16,18,20,22H,5-7,12-15H2,1-4H3,(H,32,41)(H,34,39)(H,35,40)(H,36,38)(H4,30,31,33)/t18-,20+,22-,28-/m1/s1.
What are the key properties of N-[(2S,5R,10R,13R)-5-(4-chlorophenyl)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide?
N-[(2S,5R,10R,13R)-5-(4-chlorophenyl)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide has a molecular weight of 592.14 g/mol, XLogP of 1.07, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R,10R,13R)-5-(4-chlorophenyl)-13-[3-(diaminomethylideneamino)propyl]-2-ethyl-10-methyl-3,6,11,14-tetraoxo-1,4,7-triazacyclotetradec-10-yl]-2-methylpropanamide is sourced from PubChem (CID 158654195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).