(2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylic acid

C28H42N4O8 — CID 25243817

IUPAC(2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NN(CC(C)C)C(=O)[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C28H42N4O8/c1-16(2)12-20(30-28(38)39-15-19-10-8-7-9-11-19)24(33)29-21(13-17(3)4)25(34)31-32(14-18(5)6)26(35)22-23(40-22)27(36)37/h7-11,16-18,20-23H,12-15H2,1-6H3,(H,29,33)(H,30,38)(H,31,34)(H,36,37)/t20-,21-,22-,23-/m0/s1
InChIKeyKVETVQZHHHLCBG-MLCQCVOFSA-N
MW562.66 g/mol
LogP2.23
Rot. Bonds14

About (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylic acid

(2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylic acid (PubChem CID 25243817) has the molecular formula C28H42N4O8 and a molecular weight of 562.66 g/mol. Its IUPAC name is (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylic acid
PubChem CID25243817
Molecular FormulaC28H42N4O8
Molecular Weight562.66 g/mol
Exact Mass562.30
IUPAC Name(2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylic acid
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NN(CC(C)C)C(=O)[C@H]1O[C@@H]1C(=O)O
InChIInChI=1S/C28H42N4O8/c1-16(2)12-20(30-28(38)39-15-19-10-8-7-9-11-19)24(33)29-21(13-17(3)4)25(34)31-32(14-18(5)6)26(35)22-23(40-22)27(36)37/h7-11,16-18,20-23H,12-15H2,1-6H3,(H,29,33)(H,30,38)(H,31,34)(H,36,37)/t20-,21-,22-,23-/m0/s1
InChIKeyKVETVQZHHHLCBG-MLCQCVOFSA-N
XLogP2.23
TPSA166.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 52.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylic acid?
The IUPAC name of (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylic acid (CID 25243817) is (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylic acid?
The canonical SMILES for (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylic acid is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)NN(CC(C)C)C(=O)[C@H]1O[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylic acid?
The InChIKey is KVETVQZHHHLCBG-MLCQCVOFSA-N. The full InChI is InChI=1S/C28H42N4O8/c1-16(2)12-20(30-28(38)39-15-19-10-8-7-9-11-19)24(33)29-21(13-17(3)4)25(34)31-32(14-18(5)6)26(35)22-23(40-22)27(36)37/h7-11,16-18,20-23H,12-15H2,1-6H3,(H,29,33)(H,30,38)(H,31,34)(H,36,37)/t20-,21-,22-,23-/m0/s1.
What are the key properties of (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylic acid?
(2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylic acid has a molecular weight of 562.66 g/mol, XLogP of 2.23, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-(2-methylpropyl)carbamoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 25243817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).