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

C34H63N3O6 — CID 71454446

IUPACtert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-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](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C34H63N3O6/c1-8-23(4)29(32(41)35-26(20-24-15-11-9-12-16-24)30(39)28(38)19-22(2)3)37-31(40)27(21-25-17-13-10-14-18-25)36-33(42)43-34(5,6)7/h22-30,38-39H,8-21H2,1-7H3,(H,35,41)(H,36,42)(H,37,40)/t23-,26-,27-,28-,29-,30+/m0/s1
InChIKeyCSTWSEPSGWXLDX-BRHZJGCFSA-N
MW609.89 g/mol
LogP5.60
Rot. Bonds15

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

tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 71454446) has the molecular formula C34H63N3O6 and a molecular weight of 609.89 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-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,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID71454446
Molecular FormulaC34H63N3O6
Molecular Weight609.89 g/mol
Exact Mass609.47
IUPAC Nametert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-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](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C34H63N3O6/c1-8-23(4)29(32(41)35-26(20-24-15-11-9-12-16-24)30(39)28(38)19-22(2)3)37-31(40)27(21-25-17-13-10-14-18-25)36-33(42)43-34(5,6)7/h22-30,38-39H,8-21H2,1-7H3,(H,35,41)(H,36,42)(H,37,40)/t23-,26-,27-,28-,29-,30+/m0/s1
InChIKeyCSTWSEPSGWXLDX-BRHZJGCFSA-N
XLogP5.60
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.89
LogP ≤ 55.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-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,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 71454446) is tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-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,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-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,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-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](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is CSTWSEPSGWXLDX-BRHZJGCFSA-N. The full InChI is InChI=1S/C34H63N3O6/c1-8-23(4)29(32(41)35-26(20-24-15-11-9-12-16-24)30(39)28(38)19-22(2)3)37-31(40)27(21-25-17-13-10-14-18-25)36-33(42)43-34(5,6)7/h22-30,38-39H,8-21H2,1-7H3,(H,35,41)(H,36,42)(H,37,40)/t23-,26-,27-,28-,29-,30+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 609.89 g/mol, XLogP of 5.60, 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,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71454446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).