ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S,3S)-3-methyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]amino]-4-oxobut-2-enoate

C25H35N5O8 — CID 45483361

IUPACethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S,3S)-3-methyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)[C@@H](C)CC
InChIInChI=1S/C25H35N5O8/c1-5-16(3)22(24(35)29-30(14-19(26)31)20(32)12-13-21(33)37-6-2)28-23(34)17(4)27-25(36)38-15-18-10-8-7-9-11-18/h7-13,16-17,22H,5-6,14-15H2,1-4H3,(H2,26,31)(H,27,36)(H,28,34)(H,29,35)/b13-12+/t16-,17+,22-/m0/s1
InChIKeyGLXWGDYDTDOXPV-NSVZKUDWSA-N
MW533.58 g/mol
LogP0.30
Rot. Bonds13

About ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S,3S)-3-methyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]amino]-4-oxobut-2-enoate

ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S,3S)-3-methyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]amino]-4-oxobut-2-enoate (PubChem CID 45483361) has the molecular formula C25H35N5O8 and a molecular weight of 533.58 g/mol. Its IUPAC name is ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S,3S)-3-methyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]amino]-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S,3S)-3-methyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]amino]-4-oxobut-2-enoate
PubChem CID45483361
Molecular FormulaC25H35N5O8
Molecular Weight533.58 g/mol
Exact Mass533.25
IUPAC Nameethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S,3S)-3-methyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]amino]-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)[C@@H](C)CC
InChIInChI=1S/C25H35N5O8/c1-5-16(3)22(24(35)29-30(14-19(26)31)20(32)12-13-21(33)37-6-2)28-23(34)17(4)27-25(36)38-15-18-10-8-7-9-11-18/h7-13,16-17,22H,5-6,14-15H2,1-4H3,(H2,26,31)(H,27,36)(H,28,34)(H,29,35)/b13-12+/t16-,17+,22-/m0/s1
InChIKeyGLXWGDYDTDOXPV-NSVZKUDWSA-N
XLogP0.30
TPSA186.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S,3S)-3-methyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]amino]-4-oxobut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S,3S)-3-methyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]amino]-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S,3S)-3-methyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]amino]-4-oxobut-2-enoate (CID 45483361) is ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S,3S)-3-methyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]amino]-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S,3S)-3-methyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]amino]-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S,3S)-3-methyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]amino]-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)N(CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](C)NC(=O)OCc1ccccc1)[C@@H](C)CC.
What is the InChIKey of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S,3S)-3-methyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]amino]-4-oxobut-2-enoate?
The InChIKey is GLXWGDYDTDOXPV-NSVZKUDWSA-N. The full InChI is InChI=1S/C25H35N5O8/c1-5-16(3)22(24(35)29-30(14-19(26)31)20(32)12-13-21(33)37-6-2)28-23(34)17(4)27-25(36)38-15-18-10-8-7-9-11-18/h7-13,16-17,22H,5-6,14-15H2,1-4H3,(H2,26,31)(H,27,36)(H,28,34)(H,29,35)/b13-12+/t16-,17+,22-/m0/s1.
What are the key properties of ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S,3S)-3-methyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]amino]-4-oxobut-2-enoate?
ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S,3S)-3-methyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]amino]-4-oxobut-2-enoate has a molecular weight of 533.58 g/mol, XLogP of 0.30, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2-amino-2-oxoethyl)-[[(2S,3S)-3-methyl-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]amino]-4-oxobut-2-enoate is sourced from PubChem (CID 45483361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).