[(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate

C53H61FN10O6 — CID 87994044

IUPAC[(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate
SMILESCC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C)OC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C53H61FN10O6/c1-35(2)47(59-52(68)62(5)32-41-19-12-14-28-55-41)49(65)58-45(30-37-16-8-7-9-17-37)46(70-51(67)44-27-24-39-18-10-11-21-43(39)57-44)34-64(31-38-22-25-40(54)26-23-38)61-50(66)48(36(3)4)60-53(69)63(6)33-42-20-13-15-29-56-42/h7-29,35-36,45-48H,30-34H2,1-6H3,(H,58,65)(H,59,68)(H,60,69)(H,61,66)/t45-,46-,47-,48-/m0/s1
InChIKeyUXBNYAZLTQRDQW-KVXOYYPDSA-N
MW953.13 g/mol
LogP6.68
Rot. Bonds21

About [(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate

[(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate (PubChem CID 87994044) has the molecular formula C53H61FN10O6 and a molecular weight of 953.13 g/mol. Its IUPAC name is [(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate.

Molecular Properties

Compound Name[(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate
PubChem CID87994044
Molecular FormulaC53H61FN10O6
Molecular Weight953.13 g/mol
Exact Mass952.48
IUPAC Name[(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate
SMILESCC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C)OC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C53H61FN10O6/c1-35(2)47(59-52(68)62(5)32-41-19-12-14-28-55-41)49(65)58-45(30-37-16-8-7-9-17-37)46(70-51(67)44-27-24-39-18-10-11-21-43(39)57-44)34-64(31-38-22-25-40(54)26-23-38)61-50(66)48(36(3)4)60-53(69)63(6)33-42-20-13-15-29-56-42/h7-29,35-36,45-48H,30-34H2,1-6H3,(H,58,65)(H,59,68)(H,60,69)(H,61,66)/t45-,46-,47-,48-/m0/s1
InChIKeyUXBNYAZLTQRDQW-KVXOYYPDSA-N
XLogP6.68
TPSA191.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.13
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate?
The IUPAC name of [(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate (CID 87994044) is [(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate.
What is the SMILES notation for [(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate?
The canonical SMILES for [(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate is CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C)OC(=O)c1ccc2ccccc2n1.
What is the InChIKey of [(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate?
The InChIKey is UXBNYAZLTQRDQW-KVXOYYPDSA-N. The full InChI is InChI=1S/C53H61FN10O6/c1-35(2)47(59-52(68)62(5)32-41-19-12-14-28-55-41)49(65)58-45(30-37-16-8-7-9-17-37)46(70-51(67)44-27-24-39-18-10-11-21-43(39)57-44)34-64(31-38-22-25-40(54)26-23-38)61-50(66)48(36(3)4)60-53(69)63(6)33-42-20-13-15-29-56-42/h7-29,35-36,45-48H,30-34H2,1-6H3,(H,58,65)(H,59,68)(H,60,69)(H,61,66)/t45-,46-,47-,48-/m0/s1.
What are the key properties of [(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate?
[(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate has a molecular weight of 953.13 g/mol, XLogP of 6.68, 21 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-[(4-fluorophenyl)methyl-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]amino]-3-[[(2S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanoyl]amino]-4-phenylbutan-2-yl] quinoline-2-carboxylate is sourced from PubChem (CID 87994044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).