tert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C31H49N5O7 — CID 70074646

IUPACtert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CCC[C@H]1C(=O)NCCN1CCOCC1
InChIInChI=1S/C31H49N5O7/c1-21(2)25(34-30(41)43-31(3,4)5)28(39)33-23(20-22-10-7-6-8-11-22)26(37)29(40)36-14-9-12-24(36)27(38)32-13-15-35-16-18-42-19-17-35/h6-8,10-11,21,23-26,37H,9,12-20H2,1-5H3,(H,32,38)(H,33,39)(H,34,41)/t23?,24-,25-,26?/m0/s1
InChIKeyPTRQHAGKHUEHDH-DYXSIQFUSA-N
MW603.76 g/mol
LogP1.06
Rot. Bonds12

About tert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70074646) has the molecular formula C31H49N5O7 and a molecular weight of 603.76 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID70074646
Molecular FormulaC31H49N5O7
Molecular Weight603.76 g/mol
Exact Mass603.36
IUPAC Nametert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CCC[C@H]1C(=O)NCCN1CCOCC1
InChIInChI=1S/C31H49N5O7/c1-21(2)25(34-30(41)43-31(3,4)5)28(39)33-23(20-22-10-7-6-8-11-22)26(37)29(40)36-14-9-12-24(36)27(38)32-13-15-35-16-18-42-19-17-35/h6-8,10-11,21,23-26,37H,9,12-20H2,1-5H3,(H,32,38)(H,33,39)(H,34,41)/t23?,24-,25-,26?/m0/s1
InChIKeyPTRQHAGKHUEHDH-DYXSIQFUSA-N
XLogP1.06
TPSA149.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.76
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate
CID 70062022
(2S)-1-[(2S)-2-[[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 70561743
tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 10554908
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
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
2-morpholin-4-ylethyl N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-methyl-2-(2-morpholin-4-ylethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10101917
tert-butyl N-[(2S,3S,5R)-3-hydroxy-6-methyl-5-(3-morpholin-4-ylpropylcarbamoyl)-1-phenylheptan-2-yl]carbamate
CID 135686652
tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate
CID 70059423
tert-butyl (2S)-1-[2-hydroxy-3-[[(2S)-4-morpholin-4-yl-4-oxo-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutanoyl]pyrrolidine-2-carboxylate
CID 70073655
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
(2S)-2-amino-N-[(2S,3S)-4-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]butanediamide
CID 67722783
methyl (2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[[2-[[(2R)-1-[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]pentanoate
CID 102239456

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70074646) is tert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)NC(Cc1ccccc1)C(O)C(=O)N1CCC[C@H]1C(=O)NCCN1CCOCC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PTRQHAGKHUEHDH-DYXSIQFUSA-N. The full InChI is InChI=1S/C31H49N5O7/c1-21(2)25(34-30(41)43-31(3,4)5)28(39)33-23(20-22-10-7-6-8-11-22)26(37)29(40)36-14-9-12-24(36)27(38)32-13-15-35-16-18-42-19-17-35/h6-8,10-11,21,23-26,37H,9,12-20H2,1-5H3,(H,32,38)(H,33,39)(H,34,41)/t23?,24-,25-,26?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 603.76 g/mol, XLogP of 1.06, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[3-hydroxy-4-[(2S)-2-(2-morpholin-4-ylethylcarbamoyl)pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70074646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).