(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide

C24H31N5O7 — CID 14369459

IUPAC(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide
SMILESCOc1ccc(C(NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H31N5O7/c1-35-16-7-3-14(4-8-16)22(15-5-9-17(36-2)10-6-15)29-21(32)12-27-24(34)19(11-20(26)31)28-23(33)18(25)13-30/h3-10,18-19,22,30H,11-13,25H2,1-2H3,(H2,26,31)(H,27,34)(H,28,33)(H,29,32)/t18-,19-/m0/s1
InChIKeyVKJXKNSQCTYFBE-OALUTQOASA-N
MW501.54 g/mol
LogP-1.29
Rot. Bonds13

About (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide

(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide (PubChem CID 14369459) has the molecular formula C24H31N5O7 and a molecular weight of 501.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide
PubChem CID14369459
Molecular FormulaC24H31N5O7
Molecular Weight501.54 g/mol
Exact Mass501.22
IUPAC Name(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide
SMILESCOc1ccc(C(NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)c2ccc(OC)cc2)cc1
InChIInChI=1S/C24H31N5O7/c1-35-16-7-3-14(4-8-16)22(15-5-9-17(36-2)10-6-15)29-21(32)12-27-24(34)19(11-20(26)31)28-23(33)18(25)13-30/h3-10,18-19,22,30H,11-13,25H2,1-2H3,(H2,26,31)(H,27,34)(H,28,33)(H,29,32)/t18-,19-/m0/s1
InChIKeyVKJXKNSQCTYFBE-OALUTQOASA-N
XLogP-1.29
TPSA195.10 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.54
LogP ≤ 5-1.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide with MolForge

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Related Compounds

2-[(2-amino-3-hydroxypropanoyl)amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide
CID 14369458
benzyl (2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]propanoate
CID 14521302
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]propanoic acid
CID 22653015
N-[bis(4-methoxyphenyl)methyl]-2-(methylamino)acetamide
CID 18197515
(2S)-4-amino-2-[[2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 87250169
4-amino-2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 22653017
2-[[2-[[4-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18311194
2-[[2-[[4-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-hydroxypropanoic acid
CID 18255438
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18744744
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18744345
N-[bis(4-methoxyphenyl)methyl]-2-chloroacetamide
CID 4962456
2-[[4-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoic acid
CID 22654928

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide?
The IUPAC name of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide (CID 14369459) is (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide?
The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide is COc1ccc(C(NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide?
The InChIKey is VKJXKNSQCTYFBE-OALUTQOASA-N. The full InChI is InChI=1S/C24H31N5O7/c1-35-16-7-3-14(4-8-16)22(15-5-9-17(36-2)10-6-15)29-21(32)12-27-24(34)19(11-20(26)31)28-23(33)18(25)13-30/h3-10,18-19,22,30H,11-13,25H2,1-2H3,(H2,26,31)(H,27,34)(H,28,33)(H,29,32)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide?
(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide has a molecular weight of 501.54 g/mol, XLogP of -1.29, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-N-[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl]butanediamide is sourced from PubChem (CID 14369459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).