[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid

C32H31N5O5S — CID 66910373

IUPAC[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid
SMILESCc1nc(CN(Cc2ccc3occc3c2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cccnc2)NC(=O)O)cs1
InChIInChI=1S/C32H31N5O5S/c1-21-34-26(20-43-21)19-37(18-24-9-10-29-25(14-24)11-13-42-29)31(39)28(15-22-6-3-2-4-7-22)35-30(38)27(36-32(40)41)16-23-8-5-12-33-17-23/h2-14,17,20,27-28,36H,15-16,18-19H2,1H3,(H,35,38)(H,40,41)/t27-,28-/m0/s1
InChIKeyUCSLGSXZLLFHTD-NSOVKSMOSA-N
MW597.70 g/mol
LogP4.73
Rot. Bonds12

About [(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid

[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid (PubChem CID 66910373) has the molecular formula C32H31N5O5S and a molecular weight of 597.70 g/mol. Its IUPAC name is [(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid
PubChem CID66910373
Molecular FormulaC32H31N5O5S
Molecular Weight597.70 g/mol
Exact Mass597.20
IUPAC Name[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid
SMILESCc1nc(CN(Cc2ccc3occc3c2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cccnc2)NC(=O)O)cs1
InChIInChI=1S/C32H31N5O5S/c1-21-34-26(20-43-21)19-37(18-24-9-10-29-25(14-24)11-13-42-29)31(39)28(15-22-6-3-2-4-7-22)35-30(38)27(36-32(40)41)16-23-8-5-12-33-17-23/h2-14,17,20,27-28,36H,15-16,18-19H2,1H3,(H,35,38)(H,40,41)/t27-,28-/m0/s1
InChIKeyUCSLGSXZLLFHTD-NSOVKSMOSA-N
XLogP4.73
TPSA137.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.70
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid (CID 66910373) is [(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid is Cc1nc(CN(Cc2ccc3occc3c2)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cccnc2)NC(=O)O)cs1.
What is the InChIKey of [(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid?
The InChIKey is UCSLGSXZLLFHTD-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H31N5O5S/c1-21-34-26(20-43-21)19-37(18-24-9-10-29-25(14-24)11-13-42-29)31(39)28(15-22-6-3-2-4-7-22)35-30(38)27(36-32(40)41)16-23-8-5-12-33-17-23/h2-14,17,20,27-28,36H,15-16,18-19H2,1H3,(H,35,38)(H,40,41)/t27-,28-/m0/s1.
What are the key properties of [(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid?
[(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid has a molecular weight of 597.70 g/mol, XLogP of 4.73, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S)-1-[1-benzofuran-5-ylmethyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-pyridin-3-ylpropan-2-yl]carbamic acid is sourced from PubChem (CID 66910373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).