(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide

C30H46N4O4S — CID 58276948

IUPAC(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide
SMILESCC(C)C[C@@H](C(=O)N(CC(C)C)CC(C)C)N(Cc1cncn1CC(C)C)S(=O)(=O)c1ccc2occc2c1
InChIInChI=1S/C30H46N4O4S/c1-21(2)13-28(30(35)32(16-22(3)4)17-23(5)6)34(19-26-15-31-20-33(26)18-24(7)8)39(36,37)27-9-10-29-25(14-27)11-12-38-29/h9-12,14-15,20-24,28H,13,16-19H2,1-8H3/t28-/m0/s1
InChIKeyRPYCIYDXRNYJDQ-NDEPHWFRSA-N
MW558.79 g/mol
LogP6.03
Rot. Bonds14

About (2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide

(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide (PubChem CID 58276948) has the molecular formula C30H46N4O4S and a molecular weight of 558.79 g/mol. Its IUPAC name is (2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide.

Molecular Properties

Compound Name(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide
PubChem CID58276948
Molecular FormulaC30H46N4O4S
Molecular Weight558.79 g/mol
Exact Mass558.32
IUPAC Name(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide
SMILESCC(C)C[C@@H](C(=O)N(CC(C)C)CC(C)C)N(Cc1cncn1CC(C)C)S(=O)(=O)c1ccc2occc2c1
InChIInChI=1S/C30H46N4O4S/c1-21(2)13-28(30(35)32(16-22(3)4)17-23(5)6)34(19-26-15-31-20-33(26)18-24(7)8)39(36,37)27-9-10-29-25(14-27)11-12-38-29/h9-12,14-15,20-24,28H,13,16-19H2,1-8H3/t28-/m0/s1
InChIKeyRPYCIYDXRNYJDQ-NDEPHWFRSA-N
XLogP6.03
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide?
The IUPAC name of (2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide (CID 58276948) is (2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide.
What is the SMILES notation for (2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide?
The canonical SMILES for (2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide is CC(C)C[C@@H](C(=O)N(CC(C)C)CC(C)C)N(Cc1cncn1CC(C)C)S(=O)(=O)c1ccc2occc2c1.
What is the InChIKey of (2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide?
The InChIKey is RPYCIYDXRNYJDQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H46N4O4S/c1-21(2)13-28(30(35)32(16-22(3)4)17-23(5)6)34(19-26-15-31-20-33(26)18-24(7)8)39(36,37)27-9-10-29-25(14-27)11-12-38-29/h9-12,14-15,20-24,28H,13,16-19H2,1-8H3/t28-/m0/s1.
What are the key properties of (2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide?
(2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide has a molecular weight of 558.79 g/mol, XLogP of 6.03, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-benzofuran-5-ylsulfonyl-[[3-(2-methylpropyl)imidazol-4-yl]methyl]amino]-4-methyl-N,N-bis(2-methylpropyl)pentanamide is sourced from PubChem (CID 58276948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).