tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C38H59N3O6 — CID 56668161

IUPACtert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C38H59N3O6/c1-8-25(4)33(41-35(44)31(22-26-15-10-9-11-16-26)40-37(46)47-38(5,6)7)36(45)39-30(34(43)32(42)21-24(2)3)23-28-19-14-18-27-17-12-13-20-29(27)28/h12-14,17-20,24-26,30-34,42-43H,8-11,15-16,21-23H2,1-7H3,(H,39,45)(H,40,46)(H,41,44)/t25-,30+,31+,32+,33+,34-/m1/s1
InChIKeyGIGGAHIMLGCUKK-ABYSVDKJSA-N
MW653.91 g/mol
LogP6.03
Rot. Bonds15

About tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 56668161) has the molecular formula C38H59N3O6 and a molecular weight of 653.91 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID56668161
Molecular FormulaC38H59N3O6
Molecular Weight653.91 g/mol
Exact Mass653.44
IUPAC Nametert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC[C@@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C38H59N3O6/c1-8-25(4)33(41-35(44)31(22-26-15-10-9-11-16-26)40-37(46)47-38(5,6)7)36(45)39-30(34(43)32(42)21-24(2)3)23-28-19-14-18-27-17-12-13-20-29(27)28/h12-14,17-20,24-26,30-34,42-43H,8-11,15-16,21-23H2,1-7H3,(H,39,45)(H,40,46)(H,41,44)/t25-,30+,31+,32+,33+,34-/m1/s1
InChIKeyGIGGAHIMLGCUKK-ABYSVDKJSA-N
XLogP6.03
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.91
LogP ≤ 56.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

L-685,458
CID 5479543
tert-butyl N-[(1S,2S,4R)-5-[[(1S)-4-amino-1-[[(1S)-2-amino-1-benzyl-2-oxo-ethyl]carbamoyl]-4-oxo-butyl]amino]-1,4-dibenzyl-2-hydroxy-5-oxo-pentyl]carbamate
CID 468045
(5(S)-(t-Butyloxycarbonylamino)-4(S)-hydroxy-6-phenyl-2(R)-(3-phenylprop-2-en-1-yl)hexanoyl)-L-leucyl-L-phenylalaninamide
CID 5327463
L 682679
CID 5464378
Cgp-53437
CID 5480679
Boc-Phe-Phe-CH2Ph-Leu-Phe-NH2
CID 452601
tert-butyl N-[(2S,3S,5R)-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-1-phenyl-5-[(4-phenylphenyl)methyl]pentan-2-yl]carbamate
CID 453875
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(S)-carbamoyl(phenyl)methyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479273
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S,2S)-1-(benzylcarbamoyl)-2-methylbutyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479279
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S)-1-(benzylcarbamoyl)-2-methylpropyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479280
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[(1S,2S)-1-[(2-hydroxyethyl)carbamoyl]-2-methylbutyl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479283
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[(1S)-1-[(2-hydroxyethyl)carbamoyl]-2-methylpropyl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479284

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 56668161) is tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CC[C@@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1cccc2ccccc12)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is GIGGAHIMLGCUKK-ABYSVDKJSA-N. The full InChI is InChI=1S/C38H59N3O6/c1-8-25(4)33(41-35(44)31(22-26-15-10-9-11-16-26)40-37(46)47-38(5,6)7)36(45)39-30(34(43)32(42)21-24(2)3)23-28-19-14-18-27-17-12-13-20-29(27)28/h12-14,17-20,24-26,30-34,42-43H,8-11,15-16,21-23H2,1-7H3,(H,39,45)(H,40,46)(H,41,44)/t25-,30+,31+,32+,33+,34-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 653.91 g/mol, XLogP of 6.03, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 56668161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).