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

C32H60N4O6 — CID 71452682

IUPACtert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylpropylamino)-1-oxoheptan-4-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](CC(C)C)[C@@H](O)CC(=O)NCC(C)C
InChIInChI=1S/C32H60N4O6/c1-10-22(6)28(30(40)34-24(16-20(2)3)26(37)18-27(38)33-19-21(4)5)36-29(39)25(17-23-14-12-11-13-15-23)35-31(41)42-32(7,8)9/h20-26,28,37H,10-19H2,1-9H3,(H,33,38)(H,34,40)(H,35,41)(H,36,39)/t22-,24-,25-,26-,28-/m0/s1
InChIKeyHFWXMIVGMOQFCK-FVCDFAAQSA-N
MW596.85 g/mol
LogP4.44
Rot. Bonds16

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

tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylpropylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 71452682) has the molecular formula C32H60N4O6 and a molecular weight of 596.85 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylpropylamino)-1-oxoheptan-4-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-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylpropylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID71452682
Molecular FormulaC32H60N4O6
Molecular Weight596.85 g/mol
Exact Mass596.45
IUPAC Nametert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylpropylamino)-1-oxoheptan-4-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](CC(C)C)[C@@H](O)CC(=O)NCC(C)C
InChIInChI=1S/C32H60N4O6/c1-10-22(6)28(30(40)34-24(16-20(2)3)26(37)18-27(38)33-19-21(4)5)36-29(39)25(17-23-14-12-11-13-15-23)35-31(41)42-32(7,8)9/h20-26,28,37H,10-19H2,1-9H3,(H,33,38)(H,34,40)(H,35,41)(H,36,39)/t22-,24-,25-,26-,28-/m0/s1
InChIKeyHFWXMIVGMOQFCK-FVCDFAAQSA-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)-3-cyclohexyl-1-[[(2S,3S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylpropylamino)-1-oxoheptan-4-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-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylpropylamino)-1-oxoheptan-4-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-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylpropylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 71452682) is tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylpropylamino)-1-oxoheptan-4-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-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylpropylamino)-1-oxoheptan-4-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-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylpropylamino)-1-oxoheptan-4-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](CC(C)C)[C@@H](O)CC(=O)NCC(C)C.
What is the InChIKey of tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylpropylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is HFWXMIVGMOQFCK-FVCDFAAQSA-N. The full InChI is InChI=1S/C32H60N4O6/c1-10-22(6)28(30(40)34-24(16-20(2)3)26(37)18-27(38)33-19-21(4)5)36-29(39)25(17-23-14-12-11-13-15-23)35-31(41)42-32(7,8)9/h20-26,28,37H,10-19H2,1-9H3,(H,33,38)(H,34,40)(H,35,41)(H,36,39)/t22-,24-,25-,26-,28-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylpropylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylpropylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-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)-3-cyclohexyl-1-[[(2S,3S)-1-[[(3S,4S)-3-hydroxy-6-methyl-1-(2-methylpropylamino)-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71452682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).