[(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-6-oxohexyl]carbamic acid

C39H51N7O7 — CID 67075028

IUPAC[(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-6-oxohexyl]carbamic acid
SMILESCCOC(OCC)[C@@H](C)C(NC(=O)[C@H](CCCCNC(=O)O)NC(=O)CN(C)NC(=O)N(C)c1cccc2ccccc12)c1cccc2cccnc12
InChIInChI=1S/C39H51N7O7/c1-6-52-37(53-7-2)26(3)34(30-20-12-17-28-18-14-24-40-35(28)30)43-36(48)31(21-10-11-23-41-39(50)51)42-33(47)25-45(4)44-38(49)46(5)32-22-13-16-27-15-8-9-19-29(27)32/h8-9,12-20,22,24,26,31,34,37,41H,6-7,10-11,21,23,25H2,1-5H3,(H,42,47)(H,43,48)(H,44,49)(H,50,51)/t26-,31-,34?/m0/s1
InChIKeyHOYCYAMURPFNEB-MKYWAZEISA-N
MW729.88 g/mol
LogP5.20
Rot. Bonds19

About [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-6-oxohexyl]carbamic acid

[(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-6-oxohexyl]carbamic acid (PubChem CID 67075028) has the molecular formula C39H51N7O7 and a molecular weight of 729.88 g/mol. Its IUPAC name is [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-6-oxohexyl]carbamic acid.

Molecular Properties

Compound Name[(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-6-oxohexyl]carbamic acid
PubChem CID67075028
Molecular FormulaC39H51N7O7
Molecular Weight729.88 g/mol
Exact Mass729.38
IUPAC Name[(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-6-oxohexyl]carbamic acid
SMILESCCOC(OCC)[C@@H](C)C(NC(=O)[C@H](CCCCNC(=O)O)NC(=O)CN(C)NC(=O)N(C)c1cccc2ccccc12)c1cccc2cccnc12
InChIInChI=1S/C39H51N7O7/c1-6-52-37(53-7-2)26(3)34(30-20-12-17-28-18-14-24-40-35(28)30)43-36(48)31(21-10-11-23-41-39(50)51)42-33(47)25-45(4)44-38(49)46(5)32-22-13-16-27-15-8-9-19-29(27)32/h8-9,12-20,22,24,26,31,34,37,41H,6-7,10-11,21,23,25H2,1-5H3,(H,42,47)(H,43,48)(H,44,49)(H,50,51)/t26-,31-,34?/m0/s1
InChIKeyHOYCYAMURPFNEB-MKYWAZEISA-N
XLogP5.20
TPSA174.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.88
LogP ≤ 55.20
H-Bond Donors ≤ 55
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)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-6-oxohexyl]carbamic acid?
The IUPAC name of [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-6-oxohexyl]carbamic acid (CID 67075028) is [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-6-oxohexyl]carbamic acid.
What is the SMILES notation for [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-6-oxohexyl]carbamic acid?
The canonical SMILES for [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]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)N(C)c1cccc2ccccc12)c1cccc2cccnc12.
What is the InChIKey of [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-6-oxohexyl]carbamic acid?
The InChIKey is HOYCYAMURPFNEB-MKYWAZEISA-N. The full InChI is InChI=1S/C39H51N7O7/c1-6-52-37(53-7-2)26(3)34(30-20-12-17-28-18-14-24-40-35(28)30)43-36(48)31(21-10-11-23-41-39(50)51)42-33(47)25-45(4)44-38(49)46(5)32-22-13-16-27-15-8-9-19-29(27)32/h8-9,12-20,22,24,26,31,34,37,41H,6-7,10-11,21,23,25H2,1-5H3,(H,42,47)(H,43,48)(H,44,49)(H,50,51)/t26-,31-,34?/m0/s1.
What are the key properties of [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-6-oxohexyl]carbamic acid?
[(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-6-oxohexyl]carbamic acid has a molecular weight of 729.88 g/mol, XLogP of 5.20, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-6-[[(2S)-3,3-diethoxy-2-methyl-1-quinolin-8-ylpropyl]amino]-5-[[2-[methyl-[[methyl(naphthalen-1-yl)carbamoyl]amino]amino]acetyl]amino]-6-oxohexyl]carbamic acid is sourced from PubChem (CID 67075028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).