2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate

C29H39N5O8 — CID 70318679

IUPAC2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)[C@@H]1C=CCN1C(=O)CNC(=O)OCC(C)C)C(=O)C(=O)NCC(=O)NC(C(C)=O)c1ccccc1
InChIInChI=1S/C29H39N5O8/c1-5-10-21(26(38)28(40)30-15-23(36)33-25(19(4)35)20-11-7-6-8-12-20)32-27(39)22-13-9-14-34(22)24(37)16-31-29(41)42-17-18(2)3/h6-9,11-13,18,21-22,25H,5,10,14-17H2,1-4H3,(H,30,40)(H,31,41)(H,32,39)(H,33,36)/t21?,22-,25?/m0/s1
InChIKeyMBUICRLBUSPYKO-YGWFNULRSA-N
MW585.66 g/mol
LogP0.55
Rot. Bonds15

About 2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate

2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate (PubChem CID 70318679) has the molecular formula C29H39N5O8 and a molecular weight of 585.66 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate
PubChem CID70318679
Molecular FormulaC29H39N5O8
Molecular Weight585.66 g/mol
Exact Mass585.28
IUPAC Name2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)[C@@H]1C=CCN1C(=O)CNC(=O)OCC(C)C)C(=O)C(=O)NCC(=O)NC(C(C)=O)c1ccccc1
InChIInChI=1S/C29H39N5O8/c1-5-10-21(26(38)28(40)30-15-23(36)33-25(19(4)35)20-11-7-6-8-12-20)32-27(39)22-13-9-14-34(22)24(37)16-31-29(41)42-17-18(2)3/h6-9,11-13,18,21-22,25H,5,10,14-17H2,1-4H3,(H,30,40)(H,31,41)(H,32,39)(H,33,36)/t21?,22-,25?/m0/s1
InChIKeyMBUICRLBUSPYKO-YGWFNULRSA-N
XLogP0.55
TPSA180.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.66
LogP ≤ 50.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(1R,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 59115547
2-methylpropyl N-[1-cyclohexyl-2-[3-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2-azaspiro[4.4]nonan-2-yl]-2-oxoethyl]carbamate
CID 21016748
2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
CID 21016746
2-methylpropyl N-[1-cyclohexyl-2-[[1-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 59918541
propan-2-yl N-[(2S)-1-[(1R,2S,5S)-2-[[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58605296
2-methylpropyl N-[(1S)-2-[(8S)-8-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-1,4-dioxa-7-azaspiro[4.4]nonan-7-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58605236
(2S)-2-[[2-[[3-[[2-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 59115769
2-methylpropyl N-[(2S)-1-[(2S,4S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 70863928
3-amino-2-oxo-N-[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]hexanamide
CID 70315122
methyl (2S)-2-[[2-[[3-[[(3S)-2-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-2-azaspiro[4.4]nonane-3-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetate
CID 58605931
(2S)-2-[[2-[[3-[[(2S,4S)-1-[(2S)-2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4-phenylpyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 58605756
2-[[2-[[3-[[1-[2-cyclohexyl-2-(2-methylpropoxycarbonylamino)acetyl]-4,4-difluoropyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetyl]amino]-2-phenylacetic acid
CID 21016158

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of 2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate (CID 70318679) is 2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate is CCCC(NC(=O)[C@@H]1C=CCN1C(=O)CNC(=O)OCC(C)C)C(=O)C(=O)NCC(=O)NC(C(C)=O)c1ccccc1.
What is the InChIKey of 2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate?
The InChIKey is MBUICRLBUSPYKO-YGWFNULRSA-N. The full InChI is InChI=1S/C29H39N5O8/c1-5-10-21(26(38)28(40)30-15-23(36)33-25(19(4)35)20-11-7-6-8-12-20)32-27(39)22-13-9-14-34(22)24(37)16-31-29(41)42-17-18(2)3/h6-9,11-13,18,21-22,25H,5,10,14-17H2,1-4H3,(H,30,40)(H,31,41)(H,32,39)(H,33,36)/t21?,22-,25?/m0/s1.
What are the key properties of 2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate?
2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate has a molecular weight of 585.66 g/mol, XLogP of 0.55, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[2-[(2S)-2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-2,5-dihydropyrrol-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 70318679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).