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

C36H55N3O6 — CID 14212952

IUPACethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C36H55N3O6/c1-6-45-36(44)39-31(22-27-17-12-16-26-15-10-11-18-28(26)27)35(43)38-30(19-23(2)3)34(42)37-29(21-25-13-8-7-9-14-25)33(41)32(40)20-24(4)5/h10-12,15-18,23-25,29-33,40-41H,6-9,13-14,19-22H2,1-5H3,(H,37,42)(H,38,43)(H,39,44)/t29-,30-,31-,32-,33+/m0/s1
InChIKeyOXOGAWIYICHTIV-PMUGGPHNSA-N
MW625.85 g/mol
LogP5.25
Rot. Bonds16

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

ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (PubChem CID 14212952) has the molecular formula C36H55N3O6 and a molecular weight of 625.85 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
PubChem CID14212952
Molecular FormulaC36H55N3O6
Molecular Weight625.85 g/mol
Exact Mass625.41
IUPAC Nameethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate
SMILESCCOC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C36H55N3O6/c1-6-45-36(44)39-31(22-27-17-12-16-26-15-10-11-18-28(26)27)35(43)38-30(19-23(2)3)34(42)37-29(21-25-13-8-7-9-14-25)33(41)32(40)20-24(4)5/h10-12,15-18,23-25,29-33,40-41H,6-9,13-14,19-22H2,1-5H3,(H,37,42)(H,38,43)(H,39,44)/t29-,30-,31-,32-,33+/m0/s1
InChIKeyOXOGAWIYICHTIV-PMUGGPHNSA-N
XLogP5.25
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.85
LogP ≤ 55.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate (CID 14212952) is ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is CCOC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
The InChIKey is OXOGAWIYICHTIV-PMUGGPHNSA-N. The full InChI is InChI=1S/C36H55N3O6/c1-6-45-36(44)39-31(22-27-17-12-16-26-15-10-11-18-28(26)27)35(43)38-30(19-23(2)3)34(42)37-29(21-25-13-8-7-9-14-25)33(41)32(40)20-24(4)5/h10-12,15-18,23-25,29-33,40-41H,6-9,13-14,19-22H2,1-5H3,(H,37,42)(H,38,43)(H,39,44)/t29-,30-,31-,32-,33+/m0/s1.
What are the key properties of ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate?
ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate has a molecular weight of 625.85 g/mol, XLogP of 5.25, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 14212952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).