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

C39H51N5O7S — CID 87829199

IUPAC4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide
SMILESCOc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCOc1ccc2c(NC(=O)C(Cc3ccccc3)NC(=O)C(N)CCCS)noc2c1
InChIInChI=1S/C39H51N5O7S/c1-25(2)44(26(3)4)39(47)28-15-18-33(35(23-28)48-5)50-20-10-9-19-49-29-16-17-30-34(24-29)51-43-36(30)42-38(46)32(22-27-12-7-6-8-13-27)41-37(45)31(40)14-11-21-52/h6-8,12-13,15-18,23-26,31-32,52H,9-11,14,19-22,40H2,1-5H3,(H,41,45)(H,42,43,46)
InChIKeyHHIWODUNIKWKKB-UHFFFAOYSA-N
MW733.93 g/mol
LogP6.04
Rot. Bonds20

About 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-phenylpropanoyl]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-phenylpropanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide (PubChem CID 87829199) has the molecular formula C39H51N5O7S and a molecular weight of 733.93 g/mol. Its IUPAC name is 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide.

Molecular Properties

Compound Name4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide
PubChem CID87829199
Molecular FormulaC39H51N5O7S
Molecular Weight733.93 g/mol
Exact Mass733.35
IUPAC Name4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide
SMILESCOc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCOc1ccc2c(NC(=O)C(Cc3ccccc3)NC(=O)C(N)CCCS)noc2c1
InChIInChI=1S/C39H51N5O7S/c1-25(2)44(26(3)4)39(47)28-15-18-33(35(23-28)48-5)50-20-10-9-19-49-29-16-17-30-34(24-29)51-43-36(30)42-38(46)32(22-27-12-7-6-8-13-27)41-37(45)31(40)14-11-21-52/h6-8,12-13,15-18,23-26,31-32,52H,9-11,14,19-22,40H2,1-5H3,(H,41,45)(H,42,43,46)
InChIKeyHHIWODUNIKWKKB-UHFFFAOYSA-N
XLogP6.04
TPSA158.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.93
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-[4-[[3-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide;methanesulfonic acid
CID 173093939
4-[4-[[3-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide
CID 87830998
tert-butyl [2-[[6-[4-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]butoxy]-1,2-benzoxazol-3-yl]amino]-2-oxoethyl]carbamoyl carbonate
CID 91244031
3-methoxy-4-[5-[4-[(Z)-N'-methylsulfonylcarbamimidoyl]phenoxy]pentoxy]-N,N-di(propan-2-yl)benzamide
CID 18991708
methyl (2S)-2-[(3,4-dimethoxybenzoyl)amino]-3-phenylpropanoate
CID 10360063
3-methoxy-N,N-di(propan-2-yl)-4-[5-[4-[N-(propan-2-ylcarbamoyl)carbamimidoyl]phenoxy]pentoxy]benzamide
CID 173333916
N-[4-[5-[4-[di(propan-2-yl)carbamoyl]-2-methoxyphenoxy]pentoxy]benzenecarboximidoyl]-3,4-dimethoxybenzamide
CID 152771650
benzyl N-[1-(3,4-dimethoxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 43007898
2-amino-6-(methylamino)-N-(3-oxo-1-phenylbutan-2-yl)hexanamide
CID 177226599
N-benzyl-4-[5-(3-methanehydrazonoylphenoxy)pentoxy]-3-methoxy-N-propan-2-ylbenzamide
CID 67780051
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-phenylpropanoyl]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-phenylpropanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide (CID 87829199) is 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-phenylpropanoyl]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-phenylpropanoyl]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-phenylpropanoyl]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(Cc3ccccc3)NC(=O)C(N)CCCS)noc2c1.
What is the InChIKey of 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-phenylpropanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide?
The InChIKey is HHIWODUNIKWKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N5O7S/c1-25(2)44(26(3)4)39(47)28-15-18-33(35(23-28)48-5)50-20-10-9-19-49-29-16-17-30-34(24-29)51-43-36(30)42-38(46)32(22-27-12-7-6-8-13-27)41-37(45)31(40)14-11-21-52/h6-8,12-13,15-18,23-26,31-32,52H,9-11,14,19-22,40H2,1-5H3,(H,41,45)(H,42,43,46).
What are the key properties of 4-[4-[[3-[[2-[(2-amino-5-sulfanylpentanoyl)amino]-3-phenylpropanoyl]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-phenylpropanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide has a molecular weight of 733.93 g/mol, XLogP of 6.04, 20 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-phenylpropanoyl]amino]-1,2-benzoxazol-6-yl]oxy]butoxy]-3-methoxy-N,N-di(propan-2-yl)benzamide is sourced from PubChem (CID 87829199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).