(4S)-5-[[(2S,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid

C39H51N7O14 — CID 11479961

IUPAC(4S)-5-[[(2S,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NN(CC(=O)O)C(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](C)C(=O)NCc1ccccc1)[C@@H](C)O
InChIInChI=1S/C39H51N7O14/c1-5-21(2)29(44-39(58)59-20-25-14-10-7-11-15-25)35(54)42-26(16-17-27(48)49)34(53)43-30(23(4)47)36(55)45-46(19-28(50)51)38(57)32-31(60-32)37(56)41-22(3)33(52)40-18-24-12-8-6-9-13-24/h6-15,21-23,26,29-32,47H,5,16-20H2,1-4H3,(H,40,52)(H,41,56)(H,42,54)(H,43,53)(H,44,58)(H,45,55)(H,48,49)(H,50,51)/t21-,22-,23+,26-,29-,30-,31-,32-/m0/s1
InChIKeyGZFDOVVJVHNKOA-KSHCYHSNSA-N
MW841.87 g/mol
LogP-0.92
Rot. Bonds22

About (4S)-5-[[(2S,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid (PubChem CID 11479961) has the molecular formula C39H51N7O14 and a molecular weight of 841.87 g/mol. Its IUPAC name is (4S)-5-[[(2S,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
PubChem CID11479961
Molecular FormulaC39H51N7O14
Molecular Weight841.87 g/mol
Exact Mass841.35
IUPAC Name(4S)-5-[[(2S,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NN(CC(=O)O)C(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](C)C(=O)NCc1ccccc1)[C@@H](C)O
InChIInChI=1S/C39H51N7O14/c1-5-21(2)29(44-39(58)59-20-25-14-10-7-11-15-25)35(54)42-26(16-17-27(48)49)34(53)43-30(23(4)47)36(55)45-46(19-28(50)51)38(57)32-31(60-32)37(56)41-22(3)33(52)40-18-24-12-8-6-9-13-24/h6-15,21-23,26,29-32,47H,5,16-20H2,1-4H3,(H,40,52)(H,41,56)(H,42,54)(H,43,53)(H,44,58)(H,45,55)(H,48,49)(H,50,51)/t21-,22-,23+,26-,29-,30-,31-,32-/m0/s1
InChIKeyGZFDOVVJVHNKOA-KSHCYHSNSA-N
XLogP-0.92
TPSA311.50 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500841.87
LogP ≤ 5-0.92
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

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,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 11787590
(4S)-5-[[(2S,3R)-1-[2-[(E)-4-[benzyl(methyl)amino]-4-oxobut-2-enoyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 11262786
2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid
CID 11294240
(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
5-[[1-[[3-carboxy-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 139266792
5-[[1-[[3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 134692554
(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
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]pentanedioic acid
CID 100955564
benzyl N-[(2S,3S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 7611849
ethyl (2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 15384115
(4S)-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-4-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 175747976
(2S,3R)-3-hydroxy-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 132598880

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2S,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid (CID 11479961) is (4S)-5-[[(2S,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2S,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NN(CC(=O)O)C(=O)[C@H]1O[C@@H]1C(=O)N[C@@H](C)C(=O)NCc1ccccc1)[C@@H](C)O.
What is the InChIKey of (4S)-5-[[(2S,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?
The InChIKey is GZFDOVVJVHNKOA-KSHCYHSNSA-N. The full InChI is InChI=1S/C39H51N7O14/c1-5-21(2)29(44-39(58)59-20-25-14-10-7-11-15-25)35(54)42-26(16-17-27(48)49)34(53)43-30(23(4)47)36(55)45-46(19-28(50)51)38(57)32-31(60-32)37(56)41-22(3)33(52)40-18-24-12-8-6-9-13-24/h6-15,21-23,26,29-32,47H,5,16-20H2,1-4H3,(H,40,52)(H,41,56)(H,42,54)(H,43,53)(H,44,58)(H,45,55)(H,48,49)(H,50,51)/t21-,22-,23+,26-,29-,30-,31-,32-/m0/s1.
What are the key properties of (4S)-5-[[(2S,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid?
(4S)-5-[[(2S,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 841.87 g/mol, XLogP of -0.92, 22 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S,3R)-1-[2-[(2S,3S)-3-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]oxirane-2-carbonyl]-2-(carboxymethyl)hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 11479961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).