2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

C25H31N5O6 — CID 14332082

IUPAC2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESNC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C25H31N5O6/c26-18(11-12-21(27)31)23(34)29-20(14-17-9-5-2-6-10-17)25(36)30-19(24(35)28-15-22(32)33)13-16-7-3-1-4-8-16/h1-10,18-20H,11-15,26H2,(H2,27,31)(H,28,35)(H,29,34)(H,30,36)(H,32,33)/t18-,19-,20-/m0/s1
InChIKeyDIMMUNVGLQPURW-UFYCRDLUSA-N
MW497.55 g/mol
LogP-0.76
Rot. Bonds14

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (PubChem CID 14332082) has the molecular formula C25H31N5O6 and a molecular weight of 497.55 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
PubChem CID14332082
Molecular FormulaC25H31N5O6
Molecular Weight497.55 g/mol
Exact Mass497.23
IUPAC Name2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
SMILESNC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIInChI=1S/C25H31N5O6/c26-18(11-12-21(27)31)23(34)29-20(14-17-9-5-2-6-10-17)25(36)30-19(24(35)28-15-22(32)33)13-16-7-3-1-4-8-16/h1-10,18-20H,11-15,26H2,(H2,27,31)(H,28,35)(H,29,34)(H,30,36)(H,32,33)/t18-,19-,20-/m0/s1
InChIKeyDIMMUNVGLQPURW-UFYCRDLUSA-N
XLogP-0.76
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.55
LogP ≤ 5-0.76
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-5-[[1-[[5-amino-1-(carboxymethylamino)-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 22697908
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18482002
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18482042
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18484221
2-[[5-amino-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]acetic acid
CID 22657392
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18482142
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 175692315
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18484001
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18220761
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
CID 18484041
4-amino-5-[[1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
CID 18220380
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
CID 18479424

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid (CID 14332082) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is NC(=O)CC[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
The InChIKey is DIMMUNVGLQPURW-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H31N5O6/c26-18(11-12-21(27)31)23(34)29-20(14-17-9-5-2-6-10-17)25(36)30-19(24(35)28-15-22(32)33)13-16-7-3-1-4-8-16/h1-10,18-20H,11-15,26H2,(H2,27,31)(H,28,35)(H,29,34)(H,30,36)(H,32,33)/t18-,19-,20-/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid has a molecular weight of 497.55 g/mol, XLogP of -0.76, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]acetic acid is sourced from PubChem (CID 14332082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).