(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid

C26H40N5O10P — CID 137333962

IUPAC(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)OP(=O)(O)O)C(=O)O
InChIInChI=1S/C26H40N5O10P/c1-14(2)20(26(36)37)29-24(34)21(16(4)41-42(38,39)40)30-22(32)15(3)28-23(33)19-11-8-12-31(19)25(35)18(27)13-17-9-6-5-7-10-17/h5-7,9-10,14-16,18-21H,8,11-13,27H2,1-4H3,(H,28,33)(H,29,34)(H,30,32)(H,36,37)(H2,38,39,40)/t15-,16+,18-,19-,20-,21-/m0/s1
InChIKeyDRHVMLLTFBIVLT-MLHLJQGRSA-N
MW613.61 g/mol
LogP-0.74
Rot. Bonds14

About (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid (PubChem CID 137333962) has the molecular formula C26H40N5O10P and a molecular weight of 613.61 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid
PubChem CID137333962
Molecular FormulaC26H40N5O10P
Molecular Weight613.61 g/mol
Exact Mass613.25
IUPAC Name(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)OP(=O)(O)O)C(=O)O
InChIInChI=1S/C26H40N5O10P/c1-14(2)20(26(36)37)29-24(34)21(16(4)41-42(38,39)40)30-22(32)15(3)28-23(33)19-11-8-12-31(19)25(35)18(27)13-17-9-6-5-7-10-17/h5-7,9-10,14-16,18-21H,8,11-13,27H2,1-4H3,(H,28,33)(H,29,34)(H,30,32)(H,36,37)(H2,38,39,40)/t15-,16+,18-,19-,20-,21-/m0/s1
InChIKeyDRHVMLLTFBIVLT-MLHLJQGRSA-N
XLogP-0.74
TPSA237.69 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.61
LogP ≤ 5-0.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 18223326
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylbutanoic acid
CID 71427222
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 25192786
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10170605
(4S)-4-amino-5-[[(2S)-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phosphonooxybutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 101121135
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 24998056
(2S)-2-[[(2S)-1-[(2S)-2-[(2-bromo-3-phenylpropanoyl)amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 70437595
(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 71548717
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10394978
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 10230823
2-[[1-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 19999017
1-[(2S)-2-amino-3-phenylpropanoyl]-N-methylpyrrolidine-2-carboxamide
CID 61164772

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid (CID 137333962) is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid is CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)OP(=O)(O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is DRHVMLLTFBIVLT-MLHLJQGRSA-N. The full InChI is InChI=1S/C26H40N5O10P/c1-14(2)20(26(36)37)29-24(34)21(16(4)41-42(38,39)40)30-22(32)15(3)28-23(33)19-11-8-12-31(19)25(35)18(27)13-17-9-6-5-7-10-17/h5-7,9-10,14-16,18-21H,8,11-13,27H2,1-4H3,(H,28,33)(H,29,34)(H,30,32)(H,36,37)(H2,38,39,40)/t15-,16+,18-,19-,20-,21-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid?
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 613.61 g/mol, XLogP of -0.74, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-phosphonooxybutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 137333962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).