(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

C29H44N6O7 — CID 15949811

IUPAC(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C
InChIInChI=1S/C29H44N6O7/c1-16(2)23(31)27(39)34-24(17(3)4)28(40)35-14-8-11-21(35)26(38)33-20(15-18-9-6-5-7-10-18)25(37)32-19(29(41)42)12-13-22(30)36/h5-7,9-10,16-17,19-21,23-24H,8,11-15,31H2,1-4H3,(H2,30,36)(H,32,37)(H,33,38)(H,34,39)(H,41,42)/t19-,20-,21-,23-,24-/m0/s1
InChIKeyJNVIDMXIKBLMLC-AIOUOIRPSA-N
MW588.71 g/mol
LogP-0.34
Rot. Bonds15

About (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (PubChem CID 15949811) has the molecular formula C29H44N6O7 and a molecular weight of 588.71 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
PubChem CID15949811
Molecular FormulaC29H44N6O7
Molecular Weight588.71 g/mol
Exact Mass588.33
IUPAC Name(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C
InChIInChI=1S/C29H44N6O7/c1-16(2)23(31)27(39)34-24(17(3)4)28(40)35-14-8-11-21(35)26(38)33-20(15-18-9-6-5-7-10-18)25(37)32-19(29(41)42)12-13-22(30)36/h5-7,9-10,16-17,19-21,23-24H,8,11-15,31H2,1-4H3,(H2,30,36)(H,32,37)(H,33,38)(H,34,39)(H,41,42)/t19-,20-,21-,23-,24-/m0/s1
InChIKeyJNVIDMXIKBLMLC-AIOUOIRPSA-N
XLogP-0.34
TPSA214.02 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 5-0.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 11775060
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 66559191
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 18482627
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
CID 18482619
(2S)-5-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 162924297
2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18482614
4-amino-2-[[2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18482616
(2S)-5-amino-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2,5-diamino-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 175806879
(2S)-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 59788048
(2S)-5-amino-2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 44595751
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
CID 10129851
2-[[2-[[5-amino-2-[[1-[5-amino-2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 58637542

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid (CID 15949811) is (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C.
What is the InChIKey of (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is JNVIDMXIKBLMLC-AIOUOIRPSA-N. The full InChI is InChI=1S/C29H44N6O7/c1-16(2)23(31)27(39)34-24(17(3)4)28(40)35-14-8-11-21(35)26(38)33-20(15-18-9-6-5-7-10-18)25(37)32-19(29(41)42)12-13-22(30)36/h5-7,9-10,16-17,19-21,23-24H,8,11-15,31H2,1-4H3,(H2,30,36)(H,32,37)(H,33,38)(H,34,39)(H,41,42)/t19-,20-,21-,23-,24-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 588.71 g/mol, XLogP of -0.34, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 15949811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).