(5-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]carbamate

C27H32N4O8S — CID 69145487

IUPAC(5-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]carbamate
SMILESCOc1ccc2oc(OC(=O)NC(CC(C)C)C(=O)N[C@H]3CCCN(S(=O)(=O)c4ccccn4)CC3=O)cc2c1
InChIInChI=1S/C27H32N4O8S/c1-17(2)13-21(30-27(34)39-25-15-18-14-19(37-3)9-10-23(18)38-25)26(33)29-20-7-6-12-31(16-22(20)32)40(35,36)24-8-4-5-11-28-24/h4-5,8-11,14-15,17,20-21H,6-7,12-13,16H2,1-3H3,(H,29,33)(H,30,34)/t20-,21?/m0/s1
InChIKeyNVJMWMPZFZPNBD-BGERDNNASA-N
MW572.64 g/mol
LogP2.88
Rot. Bonds9

About (5-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]carbamate

(5-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]carbamate (PubChem CID 69145487) has the molecular formula C27H32N4O8S and a molecular weight of 572.64 g/mol. Its IUPAC name is (5-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]carbamate.

Molecular Properties

Compound Name(5-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]carbamate
PubChem CID69145487
Molecular FormulaC27H32N4O8S
Molecular Weight572.64 g/mol
Exact Mass572.19
IUPAC Name(5-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]carbamate
SMILESCOc1ccc2oc(OC(=O)NC(CC(C)C)C(=O)N[C@H]3CCCN(S(=O)(=O)c4ccccn4)CC3=O)cc2c1
InChIInChI=1S/C27H32N4O8S/c1-17(2)13-21(30-27(34)39-25-15-18-14-19(37-3)9-10-23(18)38-25)26(33)29-20-7-6-12-31(16-22(20)32)40(35,36)24-8-4-5-11-28-24/h4-5,8-11,14-15,17,20-21H,6-7,12-13,16H2,1-3H3,(H,29,33)(H,30,34)/t20-,21?/m0/s1
InChIKeyNVJMWMPZFZPNBD-BGERDNNASA-N
XLogP2.88
TPSA157.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.64
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (5-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]carbamate?
The IUPAC name of (5-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]carbamate (CID 69145487) is (5-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]carbamate.
What is the SMILES notation for (5-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]carbamate?
The canonical SMILES for (5-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]carbamate is COc1ccc2oc(OC(=O)NC(CC(C)C)C(=O)N[C@H]3CCCN(S(=O)(=O)c4ccccn4)CC3=O)cc2c1.
What is the InChIKey of (5-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]carbamate?
The InChIKey is NVJMWMPZFZPNBD-BGERDNNASA-N. The full InChI is InChI=1S/C27H32N4O8S/c1-17(2)13-21(30-27(34)39-25-15-18-14-19(37-3)9-10-23(18)38-25)26(33)29-20-7-6-12-31(16-22(20)32)40(35,36)24-8-4-5-11-28-24/h4-5,8-11,14-15,17,20-21H,6-7,12-13,16H2,1-3H3,(H,29,33)(H,30,34)/t20-,21?/m0/s1.
What are the key properties of (5-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]carbamate?
(5-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]carbamate has a molecular weight of 572.64 g/mol, XLogP of 2.88, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methoxy-1-benzofuran-2-yl) N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]carbamate is sourced from PubChem (CID 69145487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).