[(5S)-5-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid

C35H48ClN7O7 — CID 67075250

IUPAC[(5S)-5-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid
SMILESCCOC(OCC)[C@@H](C)C(NC(=O)[C@H](CCCCNC(=O)O)NC(=O)CN(C)NC(=O)NCc1ccc(Cl)cc1)c1cccc2cccnc12
InChIInChI=1S/C35H48ClN7O7/c1-5-49-33(50-6-2)23(3)30(27-13-9-11-25-12-10-20-37-31(25)27)41-32(45)28(14-7-8-19-38-35(47)48)40-29(44)22-43(4)42-34(46)39-21-24-15-17-26(36)18-16-24/h9-13,15-18,20,23,28,30,33,38H,5-8,14,19,21-22H2,1-4H3,(H,40,44)(H,41,45)(H,47,48)(H2,39,42,46)/t23-,28-,30?/m0/s1
InChIKeyRAGZFCAXDRNZHT-VMZLPSRASA-N
MW714.26 g/mol
LogP4.35
Rot. Bonds20

About [(5S)-5-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid

[(5S)-5-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid (PubChem CID 67075250) has the molecular formula C35H48ClN7O7 and a molecular weight of 714.26 g/mol. Its IUPAC name is [(5S)-5-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid.

Molecular Properties

Compound Name[(5S)-5-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid
PubChem CID67075250
Molecular FormulaC35H48ClN7O7
Molecular Weight714.26 g/mol
Exact Mass713.33
IUPAC Name[(5S)-5-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid
SMILESCCOC(OCC)[C@@H](C)C(NC(=O)[C@H](CCCCNC(=O)O)NC(=O)CN(C)NC(=O)NCc1ccc(Cl)cc1)c1cccc2cccnc12
InChIInChI=1S/C35H48ClN7O7/c1-5-49-33(50-6-2)23(3)30(27-13-9-11-25-12-10-20-37-31(25)27)41-32(45)28(14-7-8-19-38-35(47)48)40-29(44)22-43(4)42-34(46)39-21-24-15-17-26(36)18-16-24/h9-13,15-18,20,23,28,30,33,38H,5-8,14,19,21-22H2,1-4H3,(H,40,44)(H,41,45)(H,47,48)(H2,39,42,46)/t23-,28-,30?/m0/s1
InChIKeyRAGZFCAXDRNZHT-VMZLPSRASA-N
XLogP4.35
TPSA183.25 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.26
LogP ≤ 54.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid?
The IUPAC name of [(5S)-5-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid (CID 67075250) is [(5S)-5-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid.
What is the SMILES notation for [(5S)-5-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid?
The canonical SMILES for [(5S)-5-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid is CCOC(OCC)[C@@H](C)C(NC(=O)[C@H](CCCCNC(=O)O)NC(=O)CN(C)NC(=O)NCc1ccc(Cl)cc1)c1cccc2cccnc12.
What is the InChIKey of [(5S)-5-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid?
The InChIKey is RAGZFCAXDRNZHT-VMZLPSRASA-N. The full InChI is InChI=1S/C35H48ClN7O7/c1-5-49-33(50-6-2)23(3)30(27-13-9-11-25-12-10-20-37-31(25)27)41-32(45)28(14-7-8-19-38-35(47)48)40-29(44)22-43(4)42-34(46)39-21-24-15-17-26(36)18-16-24/h9-13,15-18,20,23,28,30,33,38H,5-8,14,19,21-22H2,1-4H3,(H,40,44)(H,41,45)(H,47,48)(H2,39,42,46)/t23-,28-,30?/m0/s1.
What are the key properties of [(5S)-5-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid?
[(5S)-5-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid has a molecular weight of 714.26 g/mol, XLogP of 4.35, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-5-[[2-[[(4-chlorophenyl)methylcarbamoylamino]-methylamino]acetyl]amino]-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 67075250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).