N-[(2S)-3-methyl-1-[[2-(2-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]anilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide

C30H34N4O6 — CID 166691802

IUPACN-[(2S)-3-methyl-1-[[2-(2-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]anilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccccc1N(C(=O)CNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)C(C)C)[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C30H34N4O6/c1-18(2)27(33-29(38)25-15-20-9-5-7-11-24(20)40-25)30(39)32-16-26(36)34(23-10-6-4-8-19(23)3)22(17-35)14-21-12-13-31-28(21)37/h4-11,15,17-18,21-22,27H,12-14,16H2,1-3H3,(H,31,37)(H,32,39)(H,33,38)/t21-,22-,27-/m0/s1
InChIKeyORRLPUJKYYPMQT-BERHBOFZSA-N
MW546.62 g/mol
LogP2.74
Rot. Bonds11

About N-[(2S)-3-methyl-1-[[2-(2-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]anilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S)-3-methyl-1-[[2-(2-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]anilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 166691802) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-[[2-(2-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]anilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-[[2-(2-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]anilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID166691802
Molecular FormulaC30H34N4O6
Molecular Weight546.62 g/mol
Exact Mass546.25
IUPAC NameN-[(2S)-3-methyl-1-[[2-(2-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]anilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide
SMILESCc1ccccc1N(C(=O)CNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)C(C)C)[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C30H34N4O6/c1-18(2)27(33-29(38)25-15-20-9-5-7-11-24(20)40-25)30(39)32-16-26(36)34(23-10-6-4-8-19(23)3)22(17-35)14-21-12-13-31-28(21)37/h4-11,15,17-18,21-22,27H,12-14,16H2,1-3H3,(H,31,37)(H,32,39)(H,33,38)/t21-,22-,27-/m0/s1
InChIKeyORRLPUJKYYPMQT-BERHBOFZSA-N
XLogP2.74
TPSA137.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-methyl-1-[[2-(2-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]anilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-[[2-(2-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]anilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide (CID 166691802) is N-[(2S)-3-methyl-1-[[2-(2-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]anilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-[[2-(2-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]anilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-[[2-(2-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]anilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide is Cc1ccccc1N(C(=O)CNC(=O)[C@@H](NC(=O)c1cc2ccccc2o1)C(C)C)[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of N-[(2S)-3-methyl-1-[[2-(2-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]anilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is ORRLPUJKYYPMQT-BERHBOFZSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-18(2)27(33-29(38)25-15-20-9-5-7-11-24(20)40-25)30(39)32-16-26(36)34(23-10-6-4-8-19(23)3)22(17-35)14-21-12-13-31-28(21)37/h4-11,15,17-18,21-22,27H,12-14,16H2,1-3H3,(H,31,37)(H,32,39)(H,33,38)/t21-,22-,27-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-[[2-(2-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]anilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2S)-3-methyl-1-[[2-(2-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]anilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 546.62 g/mol, XLogP of 2.74, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-[[2-(2-methyl-N-[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]anilino)-2-oxoethyl]amino]-1-oxobutan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166691802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).