tert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H51N3O5 — CID 44577286

IUPACtert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)CC[C@@H](O)C(CC1CCCCC1)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H51N3O5/c1-21(2)17-18-27(35)25(19-23-13-9-7-10-14-23)33-28(36)22(3)32-29(37)26(20-24-15-11-8-12-16-24)34-30(38)39-31(4,5)6/h8,11-12,15-16,21-23,25-27,35H,7,9-10,13-14,17-20H2,1-6H3,(H,32,37)(H,33,36)(H,34,38)/t22?,25?,26?,27-/m1/s1
InChIKeyXCDONWZWXBVHNA-MKYMKCEESA-N
MW545.77 g/mol
LogP4.88
Rot. Bonds13

About tert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 44577286) has the molecular formula C31H51N3O5 and a molecular weight of 545.77 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID44577286
Molecular FormulaC31H51N3O5
Molecular Weight545.77 g/mol
Exact Mass545.38
IUPAC Nametert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCC(C)CC[C@@H](O)C(CC1CCCCC1)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C31H51N3O5/c1-21(2)17-18-27(35)25(19-23-13-9-7-10-14-23)33-28(36)22(3)32-29(37)26(20-24-15-11-8-12-16-24)34-30(38)39-31(4,5)6/h8,11-12,15-16,21-23,25-27,35H,7,9-10,13-14,17-20H2,1-6H3,(H,32,37)(H,33,36)(H,34,38)/t22?,25?,26?,27-/m1/s1
InChIKeyXCDONWZWXBVHNA-MKYMKCEESA-N
XLogP4.88
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.77
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 44577286) is tert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)CC[C@@H](O)C(CC1CCCCC1)NC(=O)C(C)NC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is XCDONWZWXBVHNA-MKYMKCEESA-N. The full InChI is InChI=1S/C31H51N3O5/c1-21(2)17-18-27(35)25(19-23-13-9-7-10-14-23)33-28(36)22(3)32-29(37)26(20-24-15-11-8-12-16-24)34-30(38)39-31(4,5)6/h8,11-12,15-16,21-23,25-27,35H,7,9-10,13-14,17-20H2,1-6H3,(H,32,37)(H,33,36)(H,34,38)/t22?,25?,26?,27-/m1/s1.
What are the key properties of tert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 545.77 g/mol, XLogP of 4.88, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-[[(3R)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 44577286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).