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

C31H59N3O6 — CID 18654288

IUPACtert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-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](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C)[C@@H](C)CC
InChIInChI=1S/C31H59N3O6/c1-10-20(5)25(33-29(38)26(21(6)11-2)34-30(39)40-31(7,8)9)28(37)32-23(18-22-15-13-12-14-16-22)27(36)24(35)17-19(3)4/h19-27,35-36H,10-18H2,1-9H3,(H,32,37)(H,33,38)(H,34,39)/t20-,21-,23-,24-,25-,26-,27+/m0/s1
InChIKeyQCJGETVAMMABIO-XFNMXBBLSA-N
MW569.83 g/mol
LogP4.68
Rot. Bonds15

About tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-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-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 18654288) has the molecular formula C31H59N3O6 and a molecular weight of 569.83 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-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-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID18654288
Molecular FormulaC31H59N3O6
Molecular Weight569.83 g/mol
Exact Mass569.44
IUPAC Nametert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-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](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C)[C@@H](C)CC
InChIInChI=1S/C31H59N3O6/c1-10-20(5)25(33-29(38)26(21(6)11-2)34-30(39)40-31(7,8)9)28(37)32-23(18-22-15-13-12-14-16-22)27(36)24(35)17-19(3)4/h19-27,35-36H,10-18H2,1-9H3,(H,32,37)(H,33,38)(H,34,39)/t20-,21-,23-,24-,25-,26-,27+/m0/s1
InChIKeyQCJGETVAMMABIO-XFNMXBBLSA-N
XLogP4.68
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.83
LogP ≤ 54.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

N-(Ethoxycarbonyl)-L-Leucyl-N-[(1r,2s,3s)-1-(Cyclohexylmethyl)-2,3-Dihydroxy-5-Methylhexyl]-L-Leucinamide
CID 447925
(4-propylcyclohexyl)methyl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 155818548
{(S)-1-[(S)-1-((S)-2-Hydroxy-1-isobutyl-octylcarbamoyl)-2-methyl-propylcarbamoyl]-2-methyl-propyl}-carbamic acid tert-butyl ester
CID 11167950
tert-butyl N-[(3R,6R,15R)-15-(hydroxymethyl)-2,5-dioxo-3-propan-2-yl-1,4-diazacyclopentadec-6-yl]carbamate
CID 44346384
ethyl (4S)-4-[[(2S,3R)-2-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate
CID 56671625
tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(4S)-3-hydroxy-1-(6-hydroxyhexylamino)-6-methyl-1-oxoheptan-4-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 56675059
Boc-Chg-Ile-Sta(3xi,4S)-OH
CID 71450857
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
Boc-Cha-Ile-Sta-NHiBu
CID 71452682
tert-butyl N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71454446
ethyl (4S)-4-[[(2S,3S)-2-[[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxy-6-methylheptanoate
CID 71454447
Boc-Cha-Ile-Sta(3xi,4S)-OH
CID 71461611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-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-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 18654288) is tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-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-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-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-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-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](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C)[C@@H](C)CC.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is QCJGETVAMMABIO-XFNMXBBLSA-N. The full InChI is InChI=1S/C31H59N3O6/c1-10-20(5)25(33-29(38)26(21(6)11-2)34-30(39)40-31(7,8)9)28(37)32-23(18-22-15-13-12-14-16-22)27(36)24(35)17-19(3)4/h19-27,35-36H,10-18H2,1-9H3,(H,32,37)(H,33,38)(H,34,39)/t20-,21-,23-,24-,25-,26-,27+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-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-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 569.83 g/mol, XLogP of 4.68, 15 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-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 18654288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).