tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-5-[(ethylcarbamoylamino)methyl]-3-hydroxy-6-methylheptan-2-yl]carbamate

C23H45N3O4 — CID 15735008

IUPACtert-butyl N-[(2S,3S,5S)-1-cyclohexyl-5-[(ethylcarbamoylamino)methyl]-3-hydroxy-6-methylheptan-2-yl]carbamate
SMILESCCNC(=O)NC[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C23H45N3O4/c1-7-24-21(28)25-15-18(16(2)3)14-20(27)19(13-17-11-9-8-10-12-17)26-22(29)30-23(4,5)6/h16-20,27H,7-15H2,1-6H3,(H,26,29)(H2,24,25,28)/t18-,19+,20+/m1/s1
InChIKeyXMMQBFNHPNFHML-AABGKKOBSA-N
MW427.63 g/mol
LogP4.19
Rot. Bonds10

About tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-5-[(ethylcarbamoylamino)methyl]-3-hydroxy-6-methylheptan-2-yl]carbamate

tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-5-[(ethylcarbamoylamino)methyl]-3-hydroxy-6-methylheptan-2-yl]carbamate (PubChem CID 15735008) has the molecular formula C23H45N3O4 and a molecular weight of 427.63 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-5-[(ethylcarbamoylamino)methyl]-3-hydroxy-6-methylheptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S,5S)-1-cyclohexyl-5-[(ethylcarbamoylamino)methyl]-3-hydroxy-6-methylheptan-2-yl]carbamate
PubChem CID15735008
Molecular FormulaC23H45N3O4
Molecular Weight427.63 g/mol
Exact Mass427.34
IUPAC Nametert-butyl N-[(2S,3S,5S)-1-cyclohexyl-5-[(ethylcarbamoylamino)methyl]-3-hydroxy-6-methylheptan-2-yl]carbamate
SMILESCCNC(=O)NC[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C23H45N3O4/c1-7-24-21(28)25-15-18(16(2)3)14-20(27)19(13-17-11-9-8-10-12-17)26-22(29)30-23(4,5)6/h16-20,27H,7-15H2,1-6H3,(H,26,29)(H2,24,25,28)/t18-,19+,20+/m1/s1
InChIKeyXMMQBFNHPNFHML-AABGKKOBSA-N
XLogP4.19
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-5-[(ethylcarbamoylamino)methyl]-3-hydroxy-6-methylheptan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-cyclohexyl-3,5-dihydroxy-6-methylheptan-2-yl]carbamate
CID 70056098
(2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylhexanoic acid
CID 57129165
tert-butyl N-[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-5-methylhexan-2-yl]carbamate
CID 139674733
tert-butyl N-[(2S,3S,4S,5S)-1,6-dicyclohexyl-3,4-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamate
CID 15093368
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(methylamino)butan-2-yl]carbamate
CID 57229567
tert-butyl N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15045750
tert-butyl N-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methyl-5-oxoheptan-2-yl]carbamate
CID 10641007
tert-butyl N-[(1S,2S)-3-cyclohexyl-1-(1,3-dithian-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 22852342
tert-butyl N-[(2S)-1-cyclohexyl-3-hydroxy-4-nitrobutan-2-yl]carbamate
CID 57286820
tert-butyl N-[3-cyclohexyl-1-(ethylamino)-1-oxopropan-2-yl]carbamate
CID 68714876
[(2S,3S)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamic acid
CID 68709377
[(3S,4S)-5-cyclohexyl-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl] methanesulfonate
CID 14590834

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-5-[(ethylcarbamoylamino)methyl]-3-hydroxy-6-methylheptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-5-[(ethylcarbamoylamino)methyl]-3-hydroxy-6-methylheptan-2-yl]carbamate (CID 15735008) is tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-5-[(ethylcarbamoylamino)methyl]-3-hydroxy-6-methylheptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-5-[(ethylcarbamoylamino)methyl]-3-hydroxy-6-methylheptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-5-[(ethylcarbamoylamino)methyl]-3-hydroxy-6-methylheptan-2-yl]carbamate is CCNC(=O)NC[C@@H](C[C@H](O)[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-5-[(ethylcarbamoylamino)methyl]-3-hydroxy-6-methylheptan-2-yl]carbamate?
The InChIKey is XMMQBFNHPNFHML-AABGKKOBSA-N. The full InChI is InChI=1S/C23H45N3O4/c1-7-24-21(28)25-15-18(16(2)3)14-20(27)19(13-17-11-9-8-10-12-17)26-22(29)30-23(4,5)6/h16-20,27H,7-15H2,1-6H3,(H,26,29)(H2,24,25,28)/t18-,19+,20+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-5-[(ethylcarbamoylamino)methyl]-3-hydroxy-6-methylheptan-2-yl]carbamate?
tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-5-[(ethylcarbamoylamino)methyl]-3-hydroxy-6-methylheptan-2-yl]carbamate has a molecular weight of 427.63 g/mol, XLogP of 4.19, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S,5S)-1-cyclohexyl-5-[(ethylcarbamoylamino)methyl]-3-hydroxy-6-methylheptan-2-yl]carbamate is sourced from PubChem (CID 15735008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).