ethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate

C39H52N4O6 — CID 68823782

IUPACethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCCOC(=O)NC1([C@@H](C)CC)CCN(C(CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIInChI=1S/C39H52N4O6/c1-5-28(3)39(42-38(47)49-6-2)22-23-43(37(39)46)34(21-20-29-14-9-7-10-15-29)36(45)41-33(25-30-16-11-8-12-17-30)35(44)27-40-26-31-18-13-19-32(24-31)48-4/h7-19,24,28,33-35,40,44H,5-6,20-23,25-27H2,1-4H3,(H,41,45)(H,42,47)/t28-,33-,34?,35+,39?/m0/s1
InChIKeyBYQDVCIPURTHGH-YZXQMEPESA-N
MW672.87 g/mol
LogP4.64
Rot. Bonds18

About ethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate

ethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate (PubChem CID 68823782) has the molecular formula C39H52N4O6 and a molecular weight of 672.87 g/mol. Its IUPAC name is ethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate
PubChem CID68823782
Molecular FormulaC39H52N4O6
Molecular Weight672.87 g/mol
Exact Mass672.39
IUPAC Nameethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate
SMILESCCOC(=O)NC1([C@@H](C)CC)CCN(C(CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIInChI=1S/C39H52N4O6/c1-5-28(3)39(42-38(47)49-6-2)22-23-43(37(39)46)34(21-20-29-14-9-7-10-15-29)36(45)41-33(25-30-16-11-8-12-17-30)35(44)27-40-26-31-18-13-19-32(24-31)48-4/h7-19,24,28,33-35,40,44H,5-6,20-23,25-27H2,1-4H3,(H,41,45)(H,42,47)/t28-,33-,34?,35+,39?/m0/s1
InChIKeyBYQDVCIPURTHGH-YZXQMEPESA-N
XLogP4.64
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.87
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze ethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate with MolForge

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Related Compounds

(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-2-oxo-3-(propanoylamino)pyrrolidin-1-yl]-N-[(2S,3R)-4-[(3-ethoxyphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-4-phenylbutanamide
CID 154454734
2-[(3S)-3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide
CID 67559958
(2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2R,3S)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide
CID 68823278
(2S)-2-[3-[(2S)-butan-2-yl]-3-[(2-methoxyacetyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-2-hydroxy-1-[(3-methoxyphenyl)methylamino]-5-methylhexan-3-yl]-4-phenylbutanamide
CID 68823279
(2S)-2-[(3S)-3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide
CID 68822200
(2S)-2-[3-[(2S)-butan-2-yl]-3-[carbamoyl(ethyl)amino]-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-4-phenylbutanamide
CID 68822198
(2S)-2-(3-acetamido-2-oxo-3-propan-2-ylpyrrolidin-1-yl)-N-[1-(2-fluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-phenylbutanamide
CID 142858609
(2S)-2-[(3S)-3-acetamido-3-(cyclopropylmethyl)-2-oxopyrrolidin-1-yl]-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-4-(4-fluorophenyl)butanamide
CID 68821530
3-amino-N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-2-methylbutanamide
CID 57487240
2-(3-acetamido-3-butan-2-yl-2-oxopyrrolidin-1-yl)-4-phenylbutanoic acid
CID 67271285
ethyl 3-[[(2R)-1-[[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1,5-dioxo-5-piperidin-1-ylpentan-2-yl]amino]-3-oxopropanoate;hydrochloride
CID 69419919
N-[(2S,3S)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]acetamide
CID 69417384

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of ethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate (CID 68823782) is ethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate is CCOC(=O)NC1([C@@H](C)CC)CCN(C(CCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)C1=O.
What is the InChIKey of ethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate?
The InChIKey is BYQDVCIPURTHGH-YZXQMEPESA-N. The full InChI is InChI=1S/C39H52N4O6/c1-5-28(3)39(42-38(47)49-6-2)22-23-43(37(39)46)34(21-20-29-14-9-7-10-15-29)36(45)41-33(25-30-16-11-8-12-17-30)35(44)27-40-26-31-18-13-19-32(24-31)48-4/h7-19,24,28,33-35,40,44H,5-6,20-23,25-27H2,1-4H3,(H,41,45)(H,42,47)/t28-,33-,34?,35+,39?/m0/s1.
What are the key properties of ethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate?
ethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate has a molecular weight of 672.87 g/mol, XLogP of 4.64, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-[(2S)-butan-2-yl]-1-[(2S)-1-[[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]-2-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 68823782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).