benzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C38H59N5O6 — CID 22885857

IUPACbenzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C)N(C)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CCC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C38H59N5O6/c1-10-27(4)33(40-34(45)28(5)42(9)37(48)49-25-30-19-15-12-16-20-30)35(46)39-31(23-29-17-13-11-14-18-29)32(44)24-43(22-21-26(2)3)36(47)41-38(6,7)8/h11-20,26-28,31-33,44H,10,21-25H2,1-9H3,(H,39,46)(H,40,45)(H,41,47)/t27-,28+,31-,32+,33-/m0/s1
InChIKeyBJCJLJVWRCVPDB-YGONWWKCSA-N
MW681.92 g/mol
LogP5.12
Rot. Bonds17

About benzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

benzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 22885857) has the molecular formula C38H59N5O6 and a molecular weight of 681.92 g/mol. Its IUPAC name is benzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID22885857
Molecular FormulaC38H59N5O6
Molecular Weight681.92 g/mol
Exact Mass681.45
IUPAC Namebenzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](C)N(C)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CCC(C)C)C(=O)NC(C)(C)C
InChIInChI=1S/C38H59N5O6/c1-10-27(4)33(40-34(45)28(5)42(9)37(48)49-25-30-19-15-12-16-20-30)35(46)39-31(23-29-17-13-11-14-18-29)32(44)24-43(22-21-26(2)3)36(47)41-38(6,7)8/h11-20,26-28,31-33,44H,10,21-25H2,1-9H3,(H,39,46)(H,40,45)(H,41,47)/t27-,28+,31-,32+,33-/m0/s1
InChIKeyBJCJLJVWRCVPDB-YGONWWKCSA-N
XLogP5.12
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.92
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Related Compounds

(2S,3S)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]pentanamide
CID 22885860
3-acetamido-N-[(2S)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methylpropanamide
CID 67743095
(2R)-N-[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-2-[[2-(methylamino)acetyl]amino]-3-methylsulfanylbutanamide
CID 67637907
N-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-1,1-dioxothiolane-3-carboxamide
CID 20673470
N-tert-butyl-N-[2-[[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2-oxoethyl]-2-(methylamino)acetamide
CID 18694321
benzyl 2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[3-methyl-2-(4-phenylbutanoylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 126714867
benzyl N-[4-amino-1-[[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 10121909
2-[4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]oxycarbonylcyclopropane-1-carboxylic acid
CID 23560256
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-(3-phenylpropanoylamino)butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 72734523
2-(benzylcarbamoylamino)-N-[4-[butyl(tert-butylcarbamoyl)amino]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
CID 21465509
benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 123810124
benzyl N-[(2R,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(4-phenylmethoxyphenyl)butyl]-N-[(2S)-2-methylbutyl]carbamate
CID 166867622

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of benzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 22885857) is benzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for benzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for benzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is CC[C@H](C)[C@H](NC(=O)[C@@H](C)N(C)C(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CCC(C)C)C(=O)NC(C)(C)C.
What is the InChIKey of benzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is BJCJLJVWRCVPDB-YGONWWKCSA-N. The full InChI is InChI=1S/C38H59N5O6/c1-10-27(4)33(40-34(45)28(5)42(9)37(48)49-25-30-19-15-12-16-20-30)35(46)39-31(23-29-17-13-11-14-18-29)32(44)24-43(22-21-26(2)3)36(47)41-38(6,7)8/h11-20,26-28,31-33,44H,10,21-25H2,1-9H3,(H,39,46)(H,40,45)(H,41,47)/t27-,28+,31-,32+,33-/m0/s1.
What are the key properties of benzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?
benzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 681.92 g/mol, XLogP of 5.12, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-[[(2S,3S)-1-[[(2S,3R)-4-[tert-butylcarbamoyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 22885857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).