ethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate

C27H43N5O8 — CID 156906454

IUPACethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate
SMILESC#CCCCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)C1OC1C(=O)OCC)C(C)(C)C
InChIInChI=1S/C27H43N5O8/c1-8-10-11-12-19(34)30-22(27(5,6)7)24(36)29-17(15-16(3)4)23(35)31-32(14-13-18(28)33)25(37)20-21(40-20)26(38)39-9-2/h1,16-17,20-22H,9-15H2,2-7H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,35)/t17-,20?,21?,22-/m1/s1
InChIKeyBLJMVSBNQKASLS-MTWWTJSRSA-N
MW565.67 g/mol
LogP-0.08
Rot. Bonds15

About ethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate

ethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate (PubChem CID 156906454) has the molecular formula C27H43N5O8 and a molecular weight of 565.67 g/mol. Its IUPAC name is ethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate
PubChem CID156906454
Molecular FormulaC27H43N5O8
Molecular Weight565.67 g/mol
Exact Mass565.31
IUPAC Nameethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate
SMILESC#CCCCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)C1OC1C(=O)OCC)C(C)(C)C
InChIInChI=1S/C27H43N5O8/c1-8-10-11-12-19(34)30-22(27(5,6)7)24(36)29-17(15-16(3)4)23(35)31-32(14-13-18(28)33)25(37)20-21(40-20)26(38)39-9-2/h1,16-17,20-22H,9-15H2,2-7H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,35)/t17-,20?,21?,22-/m1/s1
InChIKeyBLJMVSBNQKASLS-MTWWTJSRSA-N
XLogP-0.08
TPSA189.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.67
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[(3-amino-3-oxopropyl)-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]carbamoyl]oxirane-2-carboxylate
CID 11621561
ethyl (2R,3S)-3-[(2-amino-2-oxoethyl)-[2-(2-aminopropanoylamino)propanoylamino]carbamoyl]oxirane-2-carboxylate
CID 88870447
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(propan-2-ylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820384
ethyl (2R,3R)-3-[[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-(2-oxoethyl)carbamoyl]oxirane-2-carboxylate
CID 88871217
(2S)-2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]amino]-4-methylpentanoic acid
CID 11043936
[(2S)-1-[2-(3-amino-3-oxopropyl)-2-[(2R)-2-chloro-2-fluoroacetyl]hydrazinyl]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 172829366
ethyl (2S)-3-[[1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 168985856
ethyl (2S,3S)-3-[[(2S)-1-[[(2S)-1-[3-[3-(2,4-dinitroanilino)propyl-methylamino]propylamino]-1-oxopent-4-yn-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 102230801
2-[[(2S,3S)-3-ethoxycarbonyloxirane-2-carbonyl]-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]amino]acetic acid
CID 11294240
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 22820386
(2S)-4-methyl-2-(oct-7-ynoylamino)pentanoic acid
CID 139251442
ethyl (2S,3S)-3-[[(2S)-4-methyl-1-[(1,1,2,2,3,4,4,4-octadeuterio-3-methylbutyl)amino]-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylate
CID 129223619

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate?
The IUPAC name of ethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate (CID 156906454) is ethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate.
What is the SMILES notation for ethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate?
The canonical SMILES for ethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate is C#CCCCC(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NN(CCC(N)=O)C(=O)C1OC1C(=O)OCC)C(C)(C)C.
What is the InChIKey of ethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate?
The InChIKey is BLJMVSBNQKASLS-MTWWTJSRSA-N. The full InChI is InChI=1S/C27H43N5O8/c1-8-10-11-12-19(34)30-22(27(5,6)7)24(36)29-17(15-16(3)4)23(35)31-32(14-13-18(28)33)25(37)20-21(40-20)26(38)39-9-2/h1,16-17,20-22H,9-15H2,2-7H3,(H2,28,33)(H,29,36)(H,30,34)(H,31,35)/t17-,20?,21?,22-/m1/s1.
What are the key properties of ethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate?
ethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate has a molecular weight of 565.67 g/mol, XLogP of -0.08, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-amino-3-oxopropyl)-[[(2R)-2-[[(2S)-2-(hex-5-ynoylamino)-3,3-dimethylbutanoyl]amino]-4-methylpentanoyl]amino]carbamoyl]oxirane-2-carboxylate is sourced from PubChem (CID 156906454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).