cyclopentyl (2S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-2-[(2-methylcyclopenta-2,4-dien-1-yl)oxymethylamino]propanoate

C35H50N6O9 — CID 156753704

IUPACcyclopentyl (2S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-2-[(2-methylcyclopenta-2,4-dien-1-yl)oxymethylamino]propanoate
SMILESCC1=CC=CC1OCN[C@@H](CNC(=O)CNC(=O)c1cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1)C(=O)OC1CCCC1
InChIInChI=1S/C35H50N6O9/c1-22-12-10-17-27(22)47-21-38-26(30(44)48-25-15-8-9-16-25)19-36-28(42)20-37-29(43)23-13-11-14-24(18-23)39-31(40-32(45)49-34(2,3)4)41-33(46)50-35(5,6)7/h10-14,17-18,25-27,38H,8-9,15-16,19-21H2,1-7H3,(H,36,42)(H,37,43)(H2,39,40,41,45,46)/t26-,27?/m0/s1
InChIKeyJONQIGNCKRALPG-QBHOUYDASA-N
MW698.82 g/mol
LogP3.87
Rot. Bonds12

About cyclopentyl (2S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-2-[(2-methylcyclopenta-2,4-dien-1-yl)oxymethylamino]propanoate

cyclopentyl (2S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-2-[(2-methylcyclopenta-2,4-dien-1-yl)oxymethylamino]propanoate (PubChem CID 156753704) has the molecular formula C35H50N6O9 and a molecular weight of 698.82 g/mol. Its IUPAC name is cyclopentyl (2S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-2-[(2-methylcyclopenta-2,4-dien-1-yl)oxymethylamino]propanoate.

Molecular Properties

Compound Namecyclopentyl (2S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-2-[(2-methylcyclopenta-2,4-dien-1-yl)oxymethylamino]propanoate
PubChem CID156753704
Molecular FormulaC35H50N6O9
Molecular Weight698.82 g/mol
Exact Mass698.36
IUPAC Namecyclopentyl (2S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-2-[(2-methylcyclopenta-2,4-dien-1-yl)oxymethylamino]propanoate
SMILESCC1=CC=CC1OCN[C@@H](CNC(=O)CNC(=O)c1cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1)C(=O)OC1CCCC1
InChIInChI=1S/C35H50N6O9/c1-22-12-10-17-27(22)47-21-38-26(30(44)48-25-15-8-9-16-25)19-36-28(42)20-37-29(43)23-13-11-14-24(18-23)39-31(40-32(45)49-34(2,3)4)41-33(46)50-35(5,6)7/h10-14,17-18,25-27,38H,8-9,15-16,19-21H2,1-7H3,(H,36,42)(H,37,43)(H2,39,40,41,45,46)/t26-,27?/m0/s1
InChIKeyJONQIGNCKRALPG-QBHOUYDASA-N
XLogP3.87
TPSA194.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.82
LogP ≤ 53.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-4-[4-[4-(methylamino)-4-oxobutoxy]anilino]-4-oxobutanoate
CID 137067330
[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]methyl (2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 135924267
cyclopentyl (2S)-2-[(2,6-dichlorobenzoyl)amino]-6-[[3-[4-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylimino]-4-oxobutyl]benzoyl]amino]-5-oxohexanoate
CID 158941441
tert-butyl N-[2-[3-[(3-methylbenzoyl)amino]propylamino]-2-oxoethyl]carbamate
CID 108918762
(2S)-3-[3-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 156754578
tert-butyl N-[2-[2-[(3-hydroxybenzoyl)amino]ethylamino]-2-oxoethyl]carbamate
CID 108537178
2-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-4,4,4-trifluorobutanoic acid
CID 70060619
(2S)-3-[[2-[[3-(diaminomethylideneamino)benzoyl]amino]acetyl]amino]-2-[[(2S)-1-phenylsulfanylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 131977640
CID 89270420
CID 89270420
tert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135765481
cyclopentyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 138108432
tert-butyl N-[3-[[2-(cyanomethylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 18421665

Frequently Asked Questions

What is the IUPAC name of cyclopentyl (2S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-2-[(2-methylcyclopenta-2,4-dien-1-yl)oxymethylamino]propanoate?
The IUPAC name of cyclopentyl (2S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-2-[(2-methylcyclopenta-2,4-dien-1-yl)oxymethylamino]propanoate (CID 156753704) is cyclopentyl (2S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-2-[(2-methylcyclopenta-2,4-dien-1-yl)oxymethylamino]propanoate.
What is the SMILES notation for cyclopentyl (2S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-2-[(2-methylcyclopenta-2,4-dien-1-yl)oxymethylamino]propanoate?
The canonical SMILES for cyclopentyl (2S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-2-[(2-methylcyclopenta-2,4-dien-1-yl)oxymethylamino]propanoate is CC1=CC=CC1OCN[C@@H](CNC(=O)CNC(=O)c1cccc(N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)c1)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl (2S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-2-[(2-methylcyclopenta-2,4-dien-1-yl)oxymethylamino]propanoate?
The InChIKey is JONQIGNCKRALPG-QBHOUYDASA-N. The full InChI is InChI=1S/C35H50N6O9/c1-22-12-10-17-27(22)47-21-38-26(30(44)48-25-15-8-9-16-25)19-36-28(42)20-37-29(43)23-13-11-14-24(18-23)39-31(40-32(45)49-34(2,3)4)41-33(46)50-35(5,6)7/h10-14,17-18,25-27,38H,8-9,15-16,19-21H2,1-7H3,(H,36,42)(H,37,43)(H2,39,40,41,45,46)/t26-,27?/m0/s1.
What are the key properties of cyclopentyl (2S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-2-[(2-methylcyclopenta-2,4-dien-1-yl)oxymethylamino]propanoate?
cyclopentyl (2S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-2-[(2-methylcyclopenta-2,4-dien-1-yl)oxymethylamino]propanoate has a molecular weight of 698.82 g/mol, XLogP of 3.87, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl (2S)-3-[[2-[[3-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]benzoyl]amino]acetyl]amino]-2-[(2-methylcyclopenta-2,4-dien-1-yl)oxymethylamino]propanoate is sourced from PubChem (CID 156753704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).