tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C32H60N4O6 — CID 71450859

IUPACtert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCC1CCCCC1)[C@@H](C)CC
InChIInChI=1S/C32H60N4O6/c1-10-21(5)27(35-30(40)28(22(6)11-2)36-31(41)42-32(7,8)9)29(39)34-24(17-20(3)4)25(37)18-26(38)33-19-23-15-13-12-14-16-23/h20-25,27-28,37H,10-19H2,1-9H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,22-,24-,25?,27-,28-/m0/s1
InChIKeyKOEQMVDCLYAUJM-GGNQWCFRSA-N
MW596.85 g/mol
LogP4.44
Rot. Bonds16

About tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 71450859) has the molecular formula C32H60N4O6 and a molecular weight of 596.85 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID71450859
Molecular FormulaC32H60N4O6
Molecular Weight596.85 g/mol
Exact Mass596.45
IUPAC Nametert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCC1CCCCC1)[C@@H](C)CC
InChIInChI=1S/C32H60N4O6/c1-10-21(5)27(35-30(40)28(22(6)11-2)36-31(41)42-32(7,8)9)29(39)34-24(17-20(3)4)25(37)18-26(38)33-19-23-15-13-12-14-16-23/h20-25,27-28,37H,10-19H2,1-9H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,22-,24-,25?,27-,28-/m0/s1
InChIKeyKOEQMVDCLYAUJM-GGNQWCFRSA-N
XLogP4.44
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.85
LogP ≤ 54.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 71450859) is tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCC1CCCCC1)[C@@H](C)CC.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is KOEQMVDCLYAUJM-GGNQWCFRSA-N. The full InChI is InChI=1S/C32H60N4O6/c1-10-21(5)27(35-30(40)28(22(6)11-2)36-31(41)42-32(7,8)9)29(39)34-24(17-20(3)4)25(37)18-26(38)33-19-23-15-13-12-14-16-23/h20-25,27-28,37H,10-19H2,1-9H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21-,22-,24-,25?,27-,28-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 596.85 g/mol, XLogP of 4.44, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(4S)-1-(cyclohexylmethylamino)-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 71450859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).