ethyl (Z,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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate

C31H51N5O10 — CID 58435686

IUPACethyl (Z,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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C\CC[C@H](NC(=O)OC(C)(C)C)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/C31H51N5O10/c1-8-45-25(38)14-10-9-12-20(35-30(43)46-31(4,5)6)26(39)33-21(15-16-24(32)37)28(41)36-17-11-13-23(36)27(40)34-22(18-19(2)3)29(42)44-7/h10,14,19-23H,8-9,11-13,15-18H2,1-7H3,(H2,32,37)(H,33,39)(H,34,40)(H,35,43)/b14-10-/t20-,21-,22-,23-/m0/s1
InChIKeyAABFZCFRUVYYDA-SGMLNLHLSA-N
MW653.77 g/mol
LogP1.22
Rot. Bonds17

About ethyl (Z,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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate

ethyl (Z,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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate (PubChem CID 58435686) has the molecular formula C31H51N5O10 and a molecular weight of 653.77 g/mol. Its IUPAC name is ethyl (Z,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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (Z,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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
PubChem CID58435686
Molecular FormulaC31H51N5O10
Molecular Weight653.77 g/mol
Exact Mass653.36
IUPAC Nameethyl (Z,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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C\CC[C@H](NC(=O)OC(C)(C)C)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/C31H51N5O10/c1-8-45-25(38)14-10-9-12-20(35-30(43)46-31(4,5)6)26(39)33-21(15-16-24(32)37)28(41)36-17-11-13-23(36)27(40)34-22(18-19(2)3)29(42)44-7/h10,14,19-23H,8-9,11-13,15-18H2,1-7H3,(H2,32,37)(H,33,39)(H,34,40)(H,35,43)/b14-10-/t20-,21-,22-,23-/m0/s1
InChIKeyAABFZCFRUVYYDA-SGMLNLHLSA-N
XLogP1.22
TPSA212.53 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.77
LogP ≤ 51.22
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 (Z,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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 11902916
tert-butyl (2S)-2-[[(2R)-1-methoxy-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 54434342
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(E,2S)-2-[[(2S)-2-acetamido-4-amino-4-oxobutanoyl]amino]-7-methoxy-7-oxohept-5-enoyl]amino]-4-carboxybutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoic acid
CID 166178147
tert-butyl N-[(2R)-1-[(2R)-2-[[(2S)-1-[[(3S)-1-chloro-5-methyl-2-oxohexan-3-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 118327184
tert-butyl N-[(2R)-1-[[(2S)-1-[(2R)-2-carbamoylpyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7216765
(2S)-1-[(2S)-4-amino-2-[[(2S)-1-[(2S)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]pyrrolidine-2-carboxylic acid
CID 70041421
tert-butyl N-[(E,2S)-1-(2-carbamoylpyrrolidin-1-yl)-6-methyl-1,5-dioxooct-6-en-2-yl]carbamate
CID 70261060
(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 10974595
2-[[4-amino-2-[[1-(2,5-diamino-5-oxopentanoyl)pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18482404
4-amino-2-[[1-[2-[(2,5-diamino-5-oxopentanoyl)amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
CID 18481037
ethyl (Z,4S,12S)-13-[(2S)-2-carbamoylpyrrolidin-1-yl]-4-methyl-12-[(2-methylpropan-2-yl)oxycarbonylamino]-13-oxotridec-5-enoate
CID 71023507
(2S)-5-amino-2-[[(2R)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid
CID 162924297

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (Z,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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate (CID 58435686) is ethyl (Z,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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (Z,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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (Z,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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate is CCOC(=O)/C=C\CC[C@H](NC(=O)OC(C)(C)C)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 (Z,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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate?
The InChIKey is AABFZCFRUVYYDA-SGMLNLHLSA-N. The full InChI is InChI=1S/C31H51N5O10/c1-8-45-25(38)14-10-9-12-20(35-30(43)46-31(4,5)6)26(39)33-21(15-16-24(32)37)28(41)36-17-11-13-23(36)27(40)34-22(18-19(2)3)29(42)44-7/h10,14,19-23H,8-9,11-13,15-18H2,1-7H3,(H2,32,37)(H,33,39)(H,34,40)(H,35,43)/b14-10-/t20-,21-,22-,23-/m0/s1.
What are the key properties of ethyl (Z,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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate?
ethyl (Z,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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate has a molecular weight of 653.77 g/mol, XLogP of 1.22, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,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]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxohept-2-enoate is sourced from PubChem (CID 58435686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).