tert-butyl N-[(2S)-1-[[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C21H37N3O4 — CID 129208077

IUPACtert-butyl N-[(2S)-1-[[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC[C@H]1CC=C(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1
InChIInChI=1S/C21H37N3O4/c1-8-15-9-11-16(12-10-15)23-18(25)14(4)22-19(26)17(13(2)3)24-20(27)28-21(5,6)7/h11,13-15,17H,8-10,12H2,1-7H3,(H,22,26)(H,23,25)(H,24,27)/t14-,15-,17-/m0/s1
InChIKeyHQSPFIIRAOWGKM-ZOBUZTSGSA-N
MW395.54 g/mol
LogP3.25
Rot. Bonds7

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129208077) has the molecular formula C21H37N3O4 and a molecular weight of 395.54 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID129208077
Molecular FormulaC21H37N3O4
Molecular Weight395.54 g/mol
Exact Mass395.28
IUPAC Nametert-butyl N-[(2S)-1-[[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC[C@H]1CC=C(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1
InChIInChI=1S/C21H37N3O4/c1-8-15-9-11-16(12-10-15)23-18(25)14(4)22-19(26)17(13(2)3)24-20(27)28-21(5,6)7/h11,13-15,17H,8-10,12H2,1-7H3,(H,22,26)(H,23,25)(H,24,27)/t14-,15-,17-/m0/s1
InChIKeyHQSPFIIRAOWGKM-ZOBUZTSGSA-N
XLogP3.25
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S)-1-[[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129208077) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@H]1CC=C(NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HQSPFIIRAOWGKM-ZOBUZTSGSA-N. The full InChI is InChI=1S/C21H37N3O4/c1-8-15-9-11-16(12-10-15)23-18(25)14(4)22-19(26)17(13(2)3)24-20(27)28-21(5,6)7/h11,13-15,17H,8-10,12H2,1-7H3,(H,22,26)(H,23,25)(H,24,27)/t14-,15-,17-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 395.54 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(4R)-4-ethylcyclohexen-1-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129208077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).