tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-morpholin-4-ylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate

C32H60N4O6 — CID 70370851

IUPACtert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-morpholin-4-ylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NCCN1CCOCC1)C(=O)NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C32H60N4O6/c1-8-23(4)28(33-14-15-36-16-18-41-19-17-36)30(39)35-29(38)25(22(2)3)21-27(37)26(20-24-12-10-9-11-13-24)34-31(40)42-32(5,6)7/h22-28,33,37H,8-21H2,1-7H3,(H,34,40)(H,35,38,39)/t23-,25-,26-,27-,28-/m0/s1
InChIKeyAKBMUKHAMGSJQJ-BLVAWXTGSA-N
MW596.85 g/mol
LogP3.85
Rot. Bonds15

About tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-morpholin-4-ylethylamino)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-morpholin-4-ylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate (PubChem CID 70370851) has the molecular formula C32H60N4O6 and a molecular weight of 596.85 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-morpholin-4-ylethylamino)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-morpholin-4-ylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate
PubChem CID70370851
Molecular FormulaC32H60N4O6
Molecular Weight596.85 g/mol
Exact Mass596.45
IUPAC Nametert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-morpholin-4-ylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NCCN1CCOCC1)C(=O)NC(=O)[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C32H60N4O6/c1-8-23(4)28(33-14-15-36-16-18-41-19-17-36)30(39)35-29(38)25(22(2)3)21-27(37)26(20-24-12-10-9-11-13-24)34-31(40)42-32(5,6)7/h22-28,33,37H,8-21H2,1-7H3,(H,34,40)(H,35,38,39)/t23-,25-,26-,27-,28-/m0/s1
InChIKeyAKBMUKHAMGSJQJ-BLVAWXTGSA-N
XLogP3.85
TPSA129.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.85
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-morpholin-4-ylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate with MolForge

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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-morpholin-4-ylethylamino)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-morpholin-4-ylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate (CID 70370851) is tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl-5-[[(2S,3S)-3-methyl-2-(2-morpholin-4-ylethylamino)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-morpholin-4-ylethylamino)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-morpholin-4-ylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate is CC[C@H](C)[C@H](NCCN1CCOCC1)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-morpholin-4-ylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate?
The InChIKey is AKBMUKHAMGSJQJ-BLVAWXTGSA-N. The full InChI is InChI=1S/C32H60N4O6/c1-8-23(4)28(33-14-15-36-16-18-41-19-17-36)30(39)35-29(38)25(22(2)3)21-27(37)26(20-24-12-10-9-11-13-24)34-31(40)42-32(5,6)7/h22-28,33,37H,8-21H2,1-7H3,(H,34,40)(H,35,38,39)/t23-,25-,26-,27-,28-/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-morpholin-4-ylethylamino)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-morpholin-4-ylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate has a molecular weight of 596.85 g/mol, XLogP of 3.85, 15 rotatable bonds, 4 hydrogen bond donors, and 8 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-morpholin-4-ylethylamino)pentanoyl]carbamoyl]heptan-2-yl]carbamate is sourced from PubChem (CID 70370851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).