N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1-benzofuran-2-carboxamide

C30H34N4O6 — CID 166634593

IUPACN-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C30H34N4O6/c1-18(2)26(34-29(38)25-16-20-10-6-7-11-24(20)40-25)30(39)33-23(14-19-8-4-3-5-9-19)28(37)32-22(17-35)15-21-12-13-31-27(21)36/h3-11,16-18,21-23,26H,12-15H2,1-2H3,(H,31,36)(H,32,37)(H,33,39)(H,34,38)/t21-,22-,23-,26-/m0/s1
InChIKeySFTZNDKMPHPRCR-HZLPDVBGSA-N
MW546.62 g/mol
LogP2.12
Rot. Bonds12

About N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1-benzofuran-2-carboxamide

N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1-benzofuran-2-carboxamide (PubChem CID 166634593) has the molecular formula C30H34N4O6 and a molecular weight of 546.62 g/mol. Its IUPAC name is N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1-benzofuran-2-carboxamide
PubChem CID166634593
Molecular FormulaC30H34N4O6
Molecular Weight546.62 g/mol
Exact Mass546.25
IUPAC NameN-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1-benzofuran-2-carboxamide
SMILESCC(C)[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIInChI=1S/C30H34N4O6/c1-18(2)26(34-29(38)25-16-20-10-6-7-11-24(20)40-25)30(39)33-23(14-19-8-4-3-5-9-19)28(37)32-22(17-35)15-21-12-13-31-27(21)36/h3-11,16-18,21-23,26H,12-15H2,1-2H3,(H,31,36)(H,32,37)(H,33,39)(H,34,38)/t21-,22-,23-,26-/m0/s1
InChIKeySFTZNDKMPHPRCR-HZLPDVBGSA-N
XLogP2.12
TPSA146.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 52.12
H-Bond Donors ≤ 54
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-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1-benzofuran-2-carboxamide (CID 166634593) is N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1-benzofuran-2-carboxamide is CC(C)[C@H](NC(=O)c1cc2ccccc2o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O.
What is the InChIKey of N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1-benzofuran-2-carboxamide?
The InChIKey is SFTZNDKMPHPRCR-HZLPDVBGSA-N. The full InChI is InChI=1S/C30H34N4O6/c1-18(2)26(34-29(38)25-16-20-10-6-7-11-24(20)40-25)30(39)33-23(14-19-8-4-3-5-9-19)28(37)32-22(17-35)15-21-12-13-31-27(21)36/h3-11,16-18,21-23,26H,12-15H2,1-2H3,(H,31,36)(H,32,37)(H,33,39)(H,34,38)/t21-,22-,23-,26-/m0/s1.
What are the key properties of N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1-benzofuran-2-carboxamide?
N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1-benzofuran-2-carboxamide has a molecular weight of 546.62 g/mol, XLogP of 2.12, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-methyl-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]butan-2-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 166634593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).