(2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C26H41N5O10 — CID 10257704

IUPAC(2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C26H41N5O10/c1-13(2)9-15(22(34)28-11-18(32)27-12-19(33)40-5)29-23(35)20-21(41-20)24(36)30-16(10-14(3)4)25(37)31-8-6-7-17(31)26(38)39/h13-17,20-21H,6-12H2,1-5H3,(H,27,32)(H,28,34)(H,29,35)(H,30,36)(H,38,39)/t15-,16-,17-,20-,21-/m0/s1
InChIKeyLLLKOFOBLVPXQZ-RNEDXHKXSA-N
MW583.64 g/mol
LogP-1.70
Rot. Bonds15

About (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 10257704) has the molecular formula C26H41N5O10 and a molecular weight of 583.64 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
PubChem CID10257704
Molecular FormulaC26H41N5O10
Molecular Weight583.64 g/mol
Exact Mass583.29
IUPAC Name(2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
SMILESCOC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C26H41N5O10/c1-13(2)9-15(22(34)28-11-18(32)27-12-19(33)40-5)29-23(35)20-21(41-20)24(36)30-16(10-14(3)4)25(37)31-8-6-7-17(31)26(38)39/h13-17,20-21H,6-12H2,1-5H3,(H,27,32)(H,28,34)(H,29,35)(H,30,36)(H,38,39)/t15-,16-,17-,20-,21-/m0/s1
InChIKeyLLLKOFOBLVPXQZ-RNEDXHKXSA-N
XLogP-1.70
TPSA212.84 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.64
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 10257704) is (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is COC(=O)CNC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is LLLKOFOBLVPXQZ-RNEDXHKXSA-N. The full InChI is InChI=1S/C26H41N5O10/c1-13(2)9-15(22(34)28-11-18(32)27-12-19(33)40-5)29-23(35)20-21(41-20)24(36)30-16(10-14(3)4)25(37)31-8-6-7-17(31)26(38)39/h13-17,20-21H,6-12H2,1-5H3,(H,27,32)(H,28,34)(H,29,35)(H,30,36)(H,38,39)/t15-,16-,17-,20-,21-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 583.64 g/mol, XLogP of -1.70, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S,3S)-3-[[(2S)-1-[[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10257704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).