ethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate

C34H49N5O10 — CID 71096277

IUPACethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate
SMILESCCOC(=O)/C=C/CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C34H49N5O10/c1-5-48-29(41)16-10-9-14-24(38-34(46)49-21-23-12-7-6-8-13-23)30(42)36-25(17-18-28(35)40)32(44)39-19-11-15-27(39)31(43)37-26(20-22(2)3)33(45)47-4/h6-8,10,12-13,16,22,24-27H,5,9,11,14-15,17-21H2,1-4H3,(H2,35,40)(H,36,42)(H,37,43)(H,38,46)/b16-10+/t24-,25-,26-,27-/m0/s1
InChIKeyNMBWGLSRJFOPPP-UJFCFYEWSA-N
MW687.79 g/mol
LogP1.63
Rot. Bonds19

About ethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate

ethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate (PubChem CID 71096277) has the molecular formula C34H49N5O10 and a molecular weight of 687.79 g/mol. Its IUPAC name is ethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate
PubChem CID71096277
Molecular FormulaC34H49N5O10
Molecular Weight687.79 g/mol
Exact Mass687.35
IUPAC Nameethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate
SMILESCCOC(=O)/C=C/CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C34H49N5O10/c1-5-48-29(41)16-10-9-14-24(38-34(46)49-21-23-12-7-6-8-13-23)30(42)36-25(17-18-28(35)40)32(44)39-19-11-15-27(39)31(43)37-26(20-22(2)3)33(45)47-4/h6-8,10,12-13,16,22,24-27H,5,9,11,14-15,17-21H2,1-4H3,(H2,35,40)(H,36,42)(H,37,43)(H,38,46)/b16-10+/t24-,25-,26-,27-/m0/s1
InChIKeyNMBWGLSRJFOPPP-UJFCFYEWSA-N
XLogP1.63
TPSA212.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.79
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate?
The IUPAC name of ethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate (CID 71096277) is ethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate.
What is the SMILES notation for ethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate?
The canonical SMILES for ethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate is CCOC(=O)/C=C/CC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of ethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate?
The InChIKey is NMBWGLSRJFOPPP-UJFCFYEWSA-N. The full InChI is InChI=1S/C34H49N5O10/c1-5-48-29(41)16-10-9-14-24(38-34(46)49-21-23-12-7-6-8-13-23)30(42)36-25(17-18-28(35)40)32(44)39-19-11-15-27(39)31(43)37-26(20-22(2)3)33(45)47-4/h6-8,10,12-13,16,22,24-27H,5,9,11,14-15,17-21H2,1-4H3,(H2,35,40)(H,36,42)(H,37,43)(H,38,46)/b16-10+/t24-,25-,26-,27-/m0/s1.
What are the key properties of ethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate?
ethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate has a molecular weight of 687.79 g/mol, XLogP of 1.63, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6S)-7-[[(2S)-5-amino-1-[(2S)-2-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,5-dioxopentan-2-yl]amino]-7-oxo-6-(phenylmethoxycarbonylamino)hept-2-enoate is sourced from PubChem (CID 71096277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).