4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-methylbutanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide

C35H51N5O7S — CID 87829710

About 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-methylbutanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide

4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-methylbutanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide (PubChem CID 87829710) has the molecular formula C35H51N5O7S and a molecular weight of 685.89 g/mol. Its IUPAC name is 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-methylbutanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide.

Molecular Properties

• Compound Name: 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-methylbutanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide
• PubChem CID: 87829710
• Molecular Formula: C35H51N5O7S
• Molecular Weight: 685.89 g/mol
• Exact Mass: 685.35
• IUPAC Name: 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-methylbutanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide
• SMILES: COc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCOc1ccc2c(NC(=O)C(NC(=O)C(N)CCCS)C(C)C)noc2c1
• InChI: InChI=1S/C35H51N5O7S/c1-21(2)31(37-33(41)27(36)11-10-18-48)34(42)38-32-26-14-13-25(20-29(26)47-39-32)45-16-8-9-17-46-28-15-12-24(19-30(28)44-7)35(43)40(22(3)4)23(5)6/h12-15,19-23,27,31,48H,8-11,16-18,36H2,1-7H3,(H,37,41)(H,38,39,42)
• InChIKey: GVFWVTTUDGZQQD-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 158.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.89
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-methylbutanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide?

The IUPAC name of 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-methylbutanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide (CID 87829710) is 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-methylbutanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide.

What is the SMILES notation for 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-methylbutanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide?

The canonical SMILES for 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-methylbutanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide is COc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCOc1ccc2c(NC(=O)C(NC(=O)C(N)CCCS)C(C)C)noc2c1.

What is the InChIKey of 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-methylbutanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide?

The InChIKey is GVFWVTTUDGZQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H51N5O7S/c1-21(2)31(37-33(41)27(36)11-10-18-48)34(42)38-32-26-14-13-25(20-29(26)47-39-32)45-16-8-9-17-46-28-15-12-24(19-30(28)44-7)35(43)40(22(3)4)23(5)6/h12-15,19-23,27,31,48H,8-11,16-18,36H2,1-7H3,(H,37,41)(H,38,39,42).

What are the key properties of 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-methylbutanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide?

4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-methylbutanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide has a molecular weight of 685.89 g/mol, XLogP of 5.45, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-methylbutanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 87829710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).