tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

C32H52N6O6 — CID 139124893

IUPACtert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CN(C)C)NC(=O)OC(C)(C)C)C(=O)N(C)C
InChIInChI=1S/C32H52N6O6/c1-21(2)18-24(29(41)37(8)9)34-27(39)23(19-22-14-11-10-12-15-22)33-28(40)26-16-13-17-38(26)30(42)25(20-36(6)7)35-31(43)44-32(3,4)5/h10-12,14-15,21,23-26H,13,16-20H2,1-9H3,(H,33,40)(H,34,39)(H,35,43)/t23-,24-,25-,26+/m0/s1
InChIKeyBXSJDKYYZPVXCB-ASDGIDEWSA-N
MW616.80 g/mol
LogP1.78
Rot. Bonds13

About tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 139124893) has the molecular formula C32H52N6O6 and a molecular weight of 616.80 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID139124893
Molecular FormulaC32H52N6O6
Molecular Weight616.80 g/mol
Exact Mass616.39
IUPAC Nametert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CN(C)C)NC(=O)OC(C)(C)C)C(=O)N(C)C
InChIInChI=1S/C32H52N6O6/c1-21(2)18-24(29(41)37(8)9)34-27(39)23(19-22-14-11-10-12-15-22)33-28(40)26-16-13-17-38(26)30(42)25(20-36(6)7)35-31(43)44-32(3,4)5/h10-12,14-15,21,23-26H,13,16-20H2,1-9H3,(H,33,40)(H,34,39)(H,35,43)/t23-,24-,25-,26+/m0/s1
InChIKeyBXSJDKYYZPVXCB-ASDGIDEWSA-N
XLogP1.78
TPSA140.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.80
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl 2-[[1-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 3103032
(2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoic acid
CID 175914446
tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclobutyl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 139124875
tert-butyl N-[(5S)-6-amino-5-[[(2S)-1-[(2S)-2-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]carbamate
CID 134528638
tert-butyl N-[1-[2-[(1-amino-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 3237360
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
methyl (2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 11567002
tert-butyl N-[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-(3,5-dimethylphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 16736899
tert-butyl N-[(2S)-1-[(2S)-2-[[(3R)-4,4-difluoro-3-hydroxy-5-(methylamino)-5-oxo-1-phenylpentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 70064595
2-[[2-[[2-[[2-[[1-[3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 71435600
(2S)-4-methyl-2-[[(2S)-2-[[(2S)-1-oxaldehydoylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 11080528
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 139124893) is tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CN(C)C)NC(=O)OC(C)(C)C)C(=O)N(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is BXSJDKYYZPVXCB-ASDGIDEWSA-N. The full InChI is InChI=1S/C32H52N6O6/c1-21(2)18-24(29(41)37(8)9)34-27(39)23(19-22-14-11-10-12-15-22)33-28(40)26-16-13-17-38(26)30(42)25(20-36(6)7)35-31(43)44-32(3,4)5/h10-12,14-15,21,23-26H,13,16-20H2,1-9H3,(H,33,40)(H,34,39)(H,35,43)/t23-,24-,25-,26+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 616.80 g/mol, XLogP of 1.78, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(dimethylamino)-1-[(2R)-2-[[(2S)-1-[[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 139124893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).