methyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate

C32H41N3O7 — CID 175379626

IUPACmethyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
SMILESCOC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)OC1(Cc2cccc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C32H41N3O7/c1-21(2)16-26(29(37)34-27(30(38)40-3)18-24-12-15-33-28(24)36)35-31(39)42-32(13-14-32)19-23-10-7-11-25(17-23)41-20-22-8-5-4-6-9-22/h4-11,17,21,24,26-27H,12-16,18-20H2,1-3H3,(H,33,36)(H,34,37)(H,35,39)
InChIKeyPYWBOYGJFVBUNR-UHFFFAOYSA-N
MW579.69 g/mol
LogP3.67
Rot. Bonds14

About methyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate

methyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate (PubChem CID 175379626) has the molecular formula C32H41N3O7 and a molecular weight of 579.69 g/mol. Its IUPAC name is methyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
PubChem CID175379626
Molecular FormulaC32H41N3O7
Molecular Weight579.69 g/mol
Exact Mass579.29
IUPAC Namemethyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate
SMILESCOC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)OC1(Cc2cccc(OCc3ccccc3)c2)CC1
InChIInChI=1S/C32H41N3O7/c1-21(2)16-26(29(37)34-27(30(38)40-3)18-24-12-15-33-28(24)36)35-31(39)42-32(13-14-32)19-23-10-7-11-25(17-23)41-20-22-8-5-4-6-9-22/h4-11,17,21,24,26-27H,12-16,18-20H2,1-3H3,(H,33,36)(H,34,37)(H,35,39)
InChIKeyPYWBOYGJFVBUNR-UHFFFAOYSA-N
XLogP3.67
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl] N-[1-[[1-hydroxy-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 175380280
(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid
CID 156883780
[1-[(3-methoxyphenyl)methyl]cyclopropyl] N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CID 156883646
[1-[(3-chlorophenyl)methyl]cyclopropyl] N-[(2S)-1-[[(2S)-4-amino-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 156884542
(1-benzylcyclobutyl) N-[1-[[4-amino-3,4-dioxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 175379975
(1-benzylcyclopropyl) N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate
CID 175379651
methyl (2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopiperidin-3-yl]propanoate
CID 155736248
(2S)-2-[[(2S)-2-[(1-benzylcyclopropyl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 156884644
methyl (2S)-3-(2-oxopyrrolidin-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90368623
methyl (2S)-2-[[(2S)-2-[[2-(3-chlorophenyl)-1-phenylethoxy]carbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156884315
methyl (2S)-2-[[(2S)-2-[(2-benzylcyclopentyl)oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 156883491
(2S)-1-hydroxy-2-[[(2S)-2-[[1-[(3-hydroxyphenyl)methyl]cyclopentyl]oxycarbonylamino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate
CID 156884640

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate?
The IUPAC name of methyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate (CID 175379626) is methyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate.
What is the SMILES notation for methyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate?
The canonical SMILES for methyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate is COC(=O)C(CC1CCNC1=O)NC(=O)C(CC(C)C)NC(=O)OC1(Cc2cccc(OCc3ccccc3)c2)CC1.
What is the InChIKey of methyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate?
The InChIKey is PYWBOYGJFVBUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O7/c1-21(2)16-26(29(37)34-27(30(38)40-3)18-24-12-15-33-28(24)36)35-31(39)42-32(13-14-32)19-23-10-7-11-25(17-23)41-20-22-8-5-4-6-9-22/h4-11,17,21,24,26-27H,12-16,18-20H2,1-3H3,(H,33,36)(H,34,37)(H,35,39).
What are the key properties of methyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate?
methyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate has a molecular weight of 579.69 g/mol, XLogP of 3.67, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-methyl-2-[[1-[(3-phenylmethoxyphenyl)methyl]cyclopropyl]oxycarbonylamino]pentanoyl]amino]-3-(2-oxopyrrolidin-3-yl)propanoate is sourced from PubChem (CID 175379626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).