tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate

C34H57N3O5 — CID 70370900

IUPACtert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NCCc1ccccc1)C(=O)NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C34H57N3O5/c1-8-24(4)30(35-20-19-25-15-11-9-12-16-25)32(40)37-31(39)27(23(2)3)22-29(38)28(21-26-17-13-10-14-18-26)36-33(41)42-34(5,6)7/h9,11-12,15-16,23-24,26-30,35,38H,8,10,13-14,17-22H2,1-7H3,(H,36,41)(H,37,39,40)/t24-,27-,28-,29-,30-/m0/s1
InChIKeyVKFQWHWVPKRSPE-QALZTRBASA-N
MW587.85 g/mol
LogP5.76
Rot. Bonds15

About tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate

tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate (PubChem CID 70370900) has the molecular formula C34H57N3O5 and a molecular weight of 587.85 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate
PubChem CID70370900
Molecular FormulaC34H57N3O5
Molecular Weight587.85 g/mol
Exact Mass587.43
IUPAC Nametert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NCCc1ccccc1)C(=O)NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C34H57N3O5/c1-8-24(4)30(35-20-19-25-15-11-9-12-16-25)32(40)37-31(39)27(23(2)3)22-29(38)28(21-26-17-13-10-14-18-26)36-33(41)42-34(5,6)7/h9,11-12,15-16,23-24,26-30,35,38H,8,10,13-14,17-22H2,1-7H3,(H,36,41)(H,37,39,40)/t24-,27-,28-,29-,30-/m0/s1
InChIKeyVKFQWHWVPKRSPE-QALZTRBASA-N
XLogP5.76
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.85
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate with MolForge

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Related Compounds

(2S,4S,5S)-6-cyclohexyl-5-(3,3-dimethylbutanoylamino)-4-hydroxy-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-ylhexanamide
CID 70370923
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoic acid
CID 57129165
tert-butyl N-[(2S,3S,5R)-5-benzyl-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15708261
(2S,4S,5S)-5-amino-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]-2-propan-2-yloctanamide
CID 70370833
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S,5R)-6-amino-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 10769925
tert-butyl N-[(2S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]carbamate
CID 70056098
benzyl 3-[[(2R,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-methylpropyl)hexanoyl]amino]propanoate
CID 15708309
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14212887
tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15045750
tert-butyl N-[(2S)-5-[(2-chlorophenyl)methyl]-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 174518560
tert-butyl N-[(2S,3S,5S)-3-hydroxy-6-methyl-1-phenyl-5-(2-piperidin-1-ylethylcarbamoyl)heptan-2-yl]carbamate
CID 10480081
benzyl 4-[2-[[(2S,3S)-2-[[(2R,3R,4R,5S)-6-cyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoyl]amino]-3-methylpentanoyl]amino]ethyl]piperazine-1-carboperoxoate
CID 88613358

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate (CID 70370900) is tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate is CC[C@H](C)[C@H](NCCc1ccccc1)C(=O)NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate?
The InChIKey is VKFQWHWVPKRSPE-QALZTRBASA-N. The full InChI is InChI=1S/C34H57N3O5/c1-8-24(4)30(35-20-19-25-15-11-9-12-16-25)32(40)37-31(39)27(23(2)3)22-29(38)28(21-26-17-13-10-14-18-26)36-33(41)42-34(5,6)7/h9,11-12,15-16,23-24,26-30,35,38H,8,10,13-14,17-22H2,1-7H3,(H,36,41)(H,37,39,40)/t24-,27-,28-,29-,30-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate has a molecular weight of 587.85 g/mol, XLogP of 5.76, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-phenylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate is sourced from PubChem (CID 70370900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).