N-[(2R)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-3-[(6-methyl-2-pyridinyl)methylsulfonyl]-1-oxopropan-2-yl]pyridine-4-carboxamide

C33H31N5O6S — CID 20592206

IUPACN-[(2R)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-3-[(6-methyl-2-pyridinyl)methylsulfonyl]-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)C[C@H](NC(=O)c2ccncc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)c2nc3ccccc3o2)n1
InChIInChI=1S/C33H31N5O6S/c1-22-8-7-11-25(35-22)20-45(42,43)21-28(37-31(40)24-16-18-34-19-17-24)32(41)36-27(15-14-23-9-3-2-4-10-23)30(39)33-38-26-12-5-6-13-29(26)44-33/h2-13,16-19,27-28H,14-15,20-21H2,1H3,(H,36,41)(H,37,40)/t27-,28-/m0/s1
InChIKeyYSMFWPKEZAQNNM-NSOVKSMOSA-N
MW625.71 g/mol
LogP3.64
Rot. Bonds13

About N-[(2R)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-3-[(6-methyl-2-pyridinyl)methylsulfonyl]-1-oxopropan-2-yl]pyridine-4-carboxamide

N-[(2R)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-3-[(6-methyl-2-pyridinyl)methylsulfonyl]-1-oxopropan-2-yl]pyridine-4-carboxamide (PubChem CID 20592206) has the molecular formula C33H31N5O6S and a molecular weight of 625.71 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-3-[(6-methyl-2-pyridinyl)methylsulfonyl]-1-oxopropan-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-3-[(6-methyl-2-pyridinyl)methylsulfonyl]-1-oxopropan-2-yl]pyridine-4-carboxamide
PubChem CID20592206
Molecular FormulaC33H31N5O6S
Molecular Weight625.71 g/mol
Exact Mass625.20
IUPAC NameN-[(2R)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-3-[(6-methyl-2-pyridinyl)methylsulfonyl]-1-oxopropan-2-yl]pyridine-4-carboxamide
SMILESCc1cccc(CS(=O)(=O)C[C@H](NC(=O)c2ccncc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)c2nc3ccccc3o2)n1
InChIInChI=1S/C33H31N5O6S/c1-22-8-7-11-25(35-22)20-45(42,43)21-28(37-31(40)24-16-18-34-19-17-24)32(41)36-27(15-14-23-9-3-2-4-10-23)30(39)33-38-26-12-5-6-13-29(26)44-33/h2-13,16-19,27-28H,14-15,20-21H2,1H3,(H,36,41)(H,37,40)/t27-,28-/m0/s1
InChIKeyYSMFWPKEZAQNNM-NSOVKSMOSA-N
XLogP3.64
TPSA161.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.71
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-3-[(6-methyl-2-pyridinyl)methylsulfonyl]-1-oxopropan-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[(2R)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-3-[(6-methyl-2-pyridinyl)methylsulfonyl]-1-oxopropan-2-yl]pyridine-4-carboxamide (CID 20592206) is N-[(2R)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-3-[(6-methyl-2-pyridinyl)methylsulfonyl]-1-oxopropan-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-3-[(6-methyl-2-pyridinyl)methylsulfonyl]-1-oxopropan-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-3-[(6-methyl-2-pyridinyl)methylsulfonyl]-1-oxopropan-2-yl]pyridine-4-carboxamide is Cc1cccc(CS(=O)(=O)C[C@H](NC(=O)c2ccncc2)C(=O)N[C@@H](CCc2ccccc2)C(=O)c2nc3ccccc3o2)n1.
What is the InChIKey of N-[(2R)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-3-[(6-methyl-2-pyridinyl)methylsulfonyl]-1-oxopropan-2-yl]pyridine-4-carboxamide?
The InChIKey is YSMFWPKEZAQNNM-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H31N5O6S/c1-22-8-7-11-25(35-22)20-45(42,43)21-28(37-31(40)24-16-18-34-19-17-24)32(41)36-27(15-14-23-9-3-2-4-10-23)30(39)33-38-26-12-5-6-13-29(26)44-33/h2-13,16-19,27-28H,14-15,20-21H2,1H3,(H,36,41)(H,37,40)/t27-,28-/m0/s1.
What are the key properties of N-[(2R)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-3-[(6-methyl-2-pyridinyl)methylsulfonyl]-1-oxopropan-2-yl]pyridine-4-carboxamide?
N-[(2R)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-3-[(6-methyl-2-pyridinyl)methylsulfonyl]-1-oxopropan-2-yl]pyridine-4-carboxamide has a molecular weight of 625.71 g/mol, XLogP of 3.64, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2S)-1-(1,3-benzoxazol-2-yl)-1-oxo-4-phenylbutan-2-yl]amino]-3-[(6-methyl-2-pyridinyl)methylsulfonyl]-1-oxopropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 20592206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).