(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

C28H37N5O13 — CID 10439240

IUPAC(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCCOC(=O)C1OC1C(=O)NNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C28H37N5O13/c1-4-44-27(42)22-21(46-22)26(41)33-32-24(39)17(12-19(36)37)29-25(40)20(14(2)3)31-23(38)16(10-11-18(34)35)30-28(43)45-13-15-8-6-5-7-9-15/h5-9,14,16-17,20-22H,4,10-13H2,1-3H3,(H,29,40)(H,30,43)(H,31,38)(H,32,39)(H,33,41)(H,34,35)(H,36,37)/t16-,17-,20-,21?,22?/m0/s1
InChIKeyKQKDJLPMKAKQCL-KRVKCXHFSA-N
MW651.63 g/mol
LogP-1.28
Rot. Bonds17

About (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid

(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 10439240) has the molecular formula C28H37N5O13 and a molecular weight of 651.63 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID10439240
Molecular FormulaC28H37N5O13
Molecular Weight651.63 g/mol
Exact Mass651.24
IUPAC Name(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCCOC(=O)C1OC1C(=O)NNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C28H37N5O13/c1-4-44-27(42)22-21(46-22)26(41)33-32-24(39)17(12-19(36)37)29-25(40)20(14(2)3)31-23(38)16(10-11-18(34)35)30-28(43)45-13-15-8-6-5-7-9-15/h5-9,14,16-17,20-22H,4,10-13H2,1-3H3,(H,29,40)(H,30,43)(H,31,38)(H,32,39)(H,33,41)(H,34,35)(H,36,37)/t16-,17-,20-,21?,22?/m0/s1
InChIKeyKQKDJLPMKAKQCL-KRVKCXHFSA-N
XLogP-1.28
TPSA268.16 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.63
LogP ≤ 5-1.28
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 10343980
(4R)-5-[[(2R)-1-[[(2S)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 125352339
(4R)-5-[[(2R)-1-[[(2R)-1-carboxy-4-fluoro-3-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoic acid
CID 125352341
(3S)-4-[[(2S)-1,5-diethoxy-1,5-dioxopentan-2-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 54035750
2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid
CID 11294240
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 72698608
3-[[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]butanoyl]amino]carbamoyl]oxirane-2-carboxylic acid
CID 10254486
(4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 12944641
(4S)-6,6,6-trifluoro-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-oxohexanoic acid
CID 101403005
(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[[2-hydroxy-4-(trifluoromethyl)-2H-chromen-7-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 11855972
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
methyl (2S)-3-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]butanoate
CID 23278817

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid (CID 10439240) is (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is CCOC(=O)C1OC1C(=O)NNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is KQKDJLPMKAKQCL-KRVKCXHFSA-N. The full InChI is InChI=1S/C28H37N5O13/c1-4-44-27(42)22-21(46-22)26(41)33-32-24(39)17(12-19(36)37)29-25(40)20(14(2)3)31-23(38)16(10-11-18(34)35)30-28(43)45-13-15-8-6-5-7-9-15/h5-9,14,16-17,20-22H,4,10-13H2,1-3H3,(H,29,40)(H,30,43)(H,31,38)(H,32,39)(H,33,41)(H,34,35)(H,36,37)/t16-,17-,20-,21?,22?/m0/s1.
What are the key properties of (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid?
(4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 651.63 g/mol, XLogP of -1.28, 17 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-1-[[(2S)-3-carboxy-1-[2-(3-ethoxycarbonyloxirane-2-carbonyl)hydrazinyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 10439240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).