tert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate

C38H59N3O6 — CID 70065140

IUPACtert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate
SMILESCCC(C)C(NC(=O)C(C)NC1(C(=O)OC(C)(C)C)CCCCC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C38H59N3O6/c1-9-25(4)32(40-34(44)26(5)41-38(19-13-10-14-20-38)36(46)47-37(6,7)8)35(45)39-30(33(43)31(42)21-24(2)3)23-27-17-18-28-15-11-12-16-29(28)22-27/h11-12,15-18,22,24-26,30-33,41-43H,9-10,13-14,19-21,23H2,1-8H3,(H,39,45)(H,40,44)/t25?,26?,30-,31-,32?,33+/m0/s1
InChIKeyJATDRQMLMYXBFB-LZTNZCFQSA-N
MW653.91 g/mol
LogP5.19
Rot. Bonds15

About tert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate

tert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate (PubChem CID 70065140) has the molecular formula C38H59N3O6 and a molecular weight of 653.91 g/mol. Its IUPAC name is tert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate
PubChem CID70065140
Molecular FormulaC38H59N3O6
Molecular Weight653.91 g/mol
Exact Mass653.44
IUPAC Nametert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate
SMILESCCC(C)C(NC(=O)C(C)NC1(C(=O)OC(C)(C)C)CCCCC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C38H59N3O6/c1-9-25(4)32(40-34(44)26(5)41-38(19-13-10-14-20-38)36(46)47-37(6,7)8)35(45)39-30(33(43)31(42)21-24(2)3)23-27-17-18-28-15-11-12-16-29(28)22-27/h11-12,15-18,22,24-26,30-33,41-43H,9-10,13-14,19-21,23H2,1-8H3,(H,39,45)(H,40,44)/t25?,26?,30-,31-,32?,33+/m0/s1
InChIKeyJATDRQMLMYXBFB-LZTNZCFQSA-N
XLogP5.19
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.91
LogP ≤ 55.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze tert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-naphthalen-2-ylpropanoate
CID 54206239
(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
CID 10415244
tert-butyl N-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 10456779
tert-butyl 3-[(2S,3R,4S)-2-[[(2S,3S)-2-[[(2S)-2-[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-6-methylheptyl]indole-1-carboxylate
CID 67852737
(2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methyl-2-naphthalen-2-yloxypropanoyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 73056859
(2R,3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(naphthalen-2-ylmethyl)-5-phenylpentanoic acid
CID 18655473
(2S)-2-amino-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-1-ylheptan-2-yl]-3-methylpentanamide
CID 11741733
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-naphthalen-2-ylacetyl)amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 73058337
(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-N-[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2R)-2-(tert-butylsulfonylmethyl)-3-naphthalen-1-ylpropanoyl]amino]-3-methylpentanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylpentanamide
CID 50897026
(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[[(2S)-4-methyl-2-[(2-phenylacetyl)amino]pentanoyl]amino]butanoyl]amino]-5-phenylpentanoyl]amino]-3-methyl-N-pentan-3-ylpentanamide
CID 73055375
[1-[[1-[[1-(cyclopropylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-methyl-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 138470533
(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-3-methylpentanamide
CID 10458991

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate (CID 70065140) is tert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate is CCC(C)C(NC(=O)C(C)NC1(C(=O)OC(C)(C)C)CCCCC1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of tert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is JATDRQMLMYXBFB-LZTNZCFQSA-N. The full InChI is InChI=1S/C38H59N3O6/c1-9-25(4)32(40-34(44)26(5)41-38(19-13-10-14-20-38)36(46)47-37(6,7)8)35(45)39-30(33(43)31(42)21-24(2)3)23-27-17-18-28-15-11-12-16-29(28)22-27/h11-12,15-18,22,24-26,30-33,41-43H,9-10,13-14,19-21,23H2,1-8H3,(H,39,45)(H,40,44)/t25?,26?,30-,31-,32?,33+/m0/s1.
What are the key properties of tert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate?
tert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 653.91 g/mol, XLogP of 5.19, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[1-[[1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 70065140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).