tert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate

C32H53N5O6 — CID 142241129

IUPACtert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(C)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C32H53N5O6/c1-19(2)15-24(35-29(40)25(17-26(33)38)36-31(42)43-32(7,8)9)21(5)16-22(6)28(39)37-27(20(3)4)30(41)34-18-23-13-11-10-12-14-23/h10-14,19-22,24-25,27H,15-18H2,1-9H3,(H2,33,38)(H,34,41)(H,35,40)(H,36,42)(H,37,39)/t21?,22-,24+,25+,27+/m1/s1
InChIKeyWYRQZNJICGNKFE-RJMOJKAZSA-N
MW603.81 g/mol
LogP3.41
Rot. Bonds16

About tert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate

tert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 142241129) has the molecular formula C32H53N5O6 and a molecular weight of 603.81 g/mol. Its IUPAC name is tert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID142241129
Molecular FormulaC32H53N5O6
Molecular Weight603.81 g/mol
Exact Mass603.40
IUPAC Nametert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(C)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIInChI=1S/C32H53N5O6/c1-19(2)15-24(35-29(40)25(17-26(33)38)36-31(42)43-32(7,8)9)21(5)16-22(6)28(39)37-27(20(3)4)30(41)34-18-23-13-11-10-12-14-23/h10-14,19-22,24-25,27H,15-18H2,1-9H3,(H2,33,38)(H,34,41)(H,35,40)(H,36,42)(H,37,39)/t21?,22-,24+,25+,27+/m1/s1
InChIKeyWYRQZNJICGNKFE-RJMOJKAZSA-N
XLogP3.41
TPSA168.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.81
LogP ≤ 53.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-4-amino-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-7-methyl-8-oxooct-1-en-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 67588463
tert-butyl N-[(2S)-1-[[1-[[(4S)-7-[[1-(benzylamino)-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-hydroxy-2,9-dimethyldecan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10078868
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 46206065
tert-butyl N-[(2S,3S)-1-[[(2S)-1-[[(4S,5S,7R)-8-(benzylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 46206393
tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfanyl-1-oxopropan-2-yl]carbamate;ethane
CID 142241106
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2R,3R)-1-(benzylamino)-3-hydroxy-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate;tert-butyl N-[(2S,3S)-1-[[(2S)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 160888755
tert-butyl (2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoate
CID 13267555
benzyl N-[(2S)-1-[[(2S)-4-amino-1-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 3011023
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7R)-5-hydroxy-2,7-dimethyl-8-(2-methylpropylamino)-8-oxooctan-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46206063
tert-butyl N-[(4S,5S,7S)-7-[[(2S)-1-(benzylamino)-1-oxopropan-2-yl]carbamoyl]-5-hydroxy-2,8-dimethylnonan-4-yl]carbamate
CID 142672217
tert-butyl N-[(2R)-1-(benzylamino)-3-[[(2R)-3-(benzylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 100964004
CID 45257265
CID 45257265

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate (CID 142241129) is tert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)OC(C)(C)C)C(C)C[C@@H](C)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C.
What is the InChIKey of tert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is WYRQZNJICGNKFE-RJMOJKAZSA-N. The full InChI is InChI=1S/C32H53N5O6/c1-19(2)15-24(35-29(40)25(17-26(33)38)36-31(42)43-32(7,8)9)21(5)16-22(6)28(39)37-27(20(3)4)30(41)34-18-23-13-11-10-12-14-23/h10-14,19-22,24-25,27H,15-18H2,1-9H3,(H2,33,38)(H,34,41)(H,35,40)(H,36,42)(H,37,39)/t21?,22-,24+,25+,27+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 603.81 g/mol, XLogP of 3.41, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-4-amino-1-[[(4S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-2,5,7-trimethyl-8-oxooctan-4-yl]amino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 142241129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).