cis-benzyl (1R,2R)-2-[[[(2R)-2-[[(1R,2R)-2-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]cyclopentanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]cyclopentane-1-carboxylate

C44H56N4O7 — CID 73293503

IUPACcis-benzyl (1R,2R)-2-[[[(2R)-2-[[(1R,2R)-2-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]cyclopentanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@@H]1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@@H]1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C44H56N4O7/c1-44(2,3)55-43(53)48-38(26-31-17-9-5-10-18-31)41(51)45-27-33-21-13-23-35(33)39(49)47-37(25-30-15-7-4-8-16-30)40(50)46-28-34-22-14-24-36(34)42(52)54-29-32-19-11-6-12-20-32/h4-12,15-20,33-38H,13-14,21-29H2,1-3H3,(H,45,51)(H,46,50)(H,47,49)(H,48,53)/t33-,34-,35+,36+,37+,38+/m0/s1
InChIKeyZSWROHSHYFIBKP-CXPJILFNSA-N
MW752.95 g/mol
LogP5.66
Rot. Bonds16

About cis-benzyl (1R,2R)-2-[[[(2R)-2-[[(1R,2R)-2-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]cyclopentanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]cyclopentane-1-carboxylate

cis-benzyl (1R,2R)-2-[[[(2R)-2-[[(1R,2R)-2-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]cyclopentanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]cyclopentane-1-carboxylate (PubChem CID 73293503) has the molecular formula C44H56N4O7 and a molecular weight of 752.95 g/mol. Its IUPAC name is cis-benzyl (1R,2R)-2-[[[(2R)-2-[[(1R,2R)-2-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]cyclopentanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-benzyl (1R,2R)-2-[[[(2R)-2-[[(1R,2R)-2-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]cyclopentanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]cyclopentane-1-carboxylate
PubChem CID73293503
Molecular FormulaC44H56N4O7
Molecular Weight752.95 g/mol
Exact Mass752.41
IUPAC Namecis-benzyl (1R,2R)-2-[[[(2R)-2-[[(1R,2R)-2-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]cyclopentanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]cyclopentane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@@H]1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@@H]1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C44H56N4O7/c1-44(2,3)55-43(53)48-38(26-31-17-9-5-10-18-31)41(51)45-27-33-21-13-23-35(33)39(49)47-37(25-30-15-7-4-8-16-30)40(50)46-28-34-22-14-24-36(34)42(52)54-29-32-19-11-6-12-20-32/h4-12,15-20,33-38H,13-14,21-29H2,1-3H3,(H,45,51)(H,46,50)(H,47,49)(H,48,53)/t33-,34-,35+,36+,37+,38+/m0/s1
InChIKeyZSWROHSHYFIBKP-CXPJILFNSA-N
XLogP5.66
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.95
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze cis-benzyl (1R,2R)-2-[[[(2R)-2-[[(1R,2R)-2-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]cyclopentanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]cyclopentane-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[1-oxo-3-phenyl-1-(phenylmethoxyamino)propan-2-yl]carbamate
CID 14134551
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl 4-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]piperidine-1-carboxylate
CID 23625015
benzyl (2S)-3-(difluoromethoxy)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoate
CID 118247987
tert-butyl N-[1-[(1-hydroxycyclopentyl)methylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 110427475
2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetic acid
CID 7014899
tert-butyl N-[(2S)-1-(2,2-dimethylpropylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 123799196
benzyl (2S)-3,3-dimethyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoate
CID 154718207
(2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 14020970
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
2,3-bis[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]propanoic acid
CID 21148026
tert-butyl N-[1-[(2-methyl-2-pyrrolidin-1-ylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 110413926

Frequently Asked Questions

What is the IUPAC name of cis-benzyl (1R,2R)-2-[[[(2R)-2-[[(1R,2R)-2-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]cyclopentanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]cyclopentane-1-carboxylate?
The IUPAC name of cis-benzyl (1R,2R)-2-[[[(2R)-2-[[(1R,2R)-2-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]cyclopentanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]cyclopentane-1-carboxylate (CID 73293503) is cis-benzyl (1R,2R)-2-[[[(2R)-2-[[(1R,2R)-2-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]cyclopentanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-benzyl (1R,2R)-2-[[[(2R)-2-[[(1R,2R)-2-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]cyclopentanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]cyclopentane-1-carboxylate?
The canonical SMILES for cis-benzyl (1R,2R)-2-[[[(2R)-2-[[(1R,2R)-2-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]cyclopentanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]cyclopentane-1-carboxylate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@@H]1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)NC[C@@H]1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of cis-benzyl (1R,2R)-2-[[[(2R)-2-[[(1R,2R)-2-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]cyclopentanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]cyclopentane-1-carboxylate?
The InChIKey is ZSWROHSHYFIBKP-CXPJILFNSA-N. The full InChI is InChI=1S/C44H56N4O7/c1-44(2,3)55-43(53)48-38(26-31-17-9-5-10-18-31)41(51)45-27-33-21-13-23-35(33)39(49)47-37(25-30-15-7-4-8-16-30)40(50)46-28-34-22-14-24-36(34)42(52)54-29-32-19-11-6-12-20-32/h4-12,15-20,33-38H,13-14,21-29H2,1-3H3,(H,45,51)(H,46,50)(H,47,49)(H,48,53)/t33-,34-,35+,36+,37+,38+/m0/s1.
What are the key properties of cis-benzyl (1R,2R)-2-[[[(2R)-2-[[(1R,2R)-2-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]cyclopentanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]cyclopentane-1-carboxylate?
cis-benzyl (1R,2R)-2-[[[(2R)-2-[[(1R,2R)-2-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]cyclopentanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]cyclopentane-1-carboxylate has a molecular weight of 752.95 g/mol, XLogP of 5.66, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-benzyl (1R,2R)-2-[[[(2R)-2-[[(1R,2R)-2-[[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]cyclopentanecarbonyl]amino]-3-phenylpropanoyl]amino]methyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 73293503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).