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

C35H55N3O6 — CID 56668164

IUPACtert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-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](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C)[C@H](C)CC
InChIInChI=1S/C35H55N3O6/c1-10-22(5)29(37-33(42)30(23(6)11-2)38-34(43)44-35(7,8)9)32(41)36-27(31(40)28(39)18-21(3)4)20-24-16-17-25-14-12-13-15-26(25)19-24/h12-17,19,21-23,27-31,39-40H,10-11,18,20H2,1-9H3,(H,36,41)(H,37,42)(H,38,43)/t22-,23-,27+,28+,29+,30+,31-/m1/s1
InChIKeyVNOUXPJNOOPPJR-RGUWEGDNSA-N
MW613.84 g/mol
LogP5.11
Rot. Bonds15

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

tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 56668164) has the molecular formula C35H55N3O6 and a molecular weight of 613.84 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID56668164
Molecular FormulaC35H55N3O6
Molecular Weight613.84 g/mol
Exact Mass613.41
IUPAC Nametert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-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](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C)[C@H](C)CC
InChIInChI=1S/C35H55N3O6/c1-10-22(5)29(37-33(42)30(23(6)11-2)38-34(43)44-35(7,8)9)32(41)36-27(31(40)28(39)18-21(3)4)20-24-16-17-25-14-12-13-15-26(25)19-24/h12-17,19,21-23,27-31,39-40H,10-11,18,20H2,1-9H3,(H,36,41)(H,37,42)(H,38,43)/t22-,23-,27+,28+,29+,30+,31-/m1/s1
InChIKeyVNOUXPJNOOPPJR-RGUWEGDNSA-N
XLogP5.11
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.84
LogP ≤ 55.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl N-[(2S,3S,5R)-5-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-3-methylbutyl]carbamoyl}-3-hydroxy-1-phenyl-5-[(4-phenylphenyl)methyl]pentan-2-yl]carbamate
CID 453875
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[(1S,2S)-1-[(2-hydroxyethyl)carbamoyl]-2-methylbutyl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479283
tert-butyl N-[(2S,3S,5R)-5-benzyl-3-hydroxy-5-{[(1S)-1-[(2-hydroxyethyl)carbamoyl]-2-methylpropyl]carbamoyl}-1-phenylpentan-2-yl]carbamate
CID 5479284
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S,2S)-1-[(2,3-dihydroxypropyl)carbamoyl]-2-methylbutyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479285
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S)-1-[(2,3-dihydroxypropyl)carbamoyl]-2-methylpropyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479286
Hydroxyethylene deriv. 11
CID 6326372
(3~{S},7~{S},8~{S})-8-(naphthalen-2-ylmethyl)-7-oxidanyl-3-propan-2-yl-1,4,9-triazacyclohenicosane-2,5,10-trione
CID 145864193
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S)-1-carbamoyl-2-methylpropyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479269
Carbamic acid, (2-hydroxy-5-((3-methyl-1-(((2-phenylethyl)amino)carbonyl)butyl)amino)-5-oxo-1,4-bis(phenylmethyl)pentyl)-, 1,1-dimethylethyl ester, (1S-(1R*,2R*,4S*(R*)))-
CID 5479252
Boc-CH2Ph-Leu-NH2
CID 5479254
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-[(carbamoylmethyl)carbamoyl]-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479270
tert-butyl N-[(2S,3S,5R)-5-benzyl-5-{[(1S)-1-carbamoylethyl]carbamoyl}-3-hydroxy-1-phenylpentan-2-yl]carbamate
CID 5479271

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-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,3R)-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 56668164) is tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-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,3R)-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-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,3R)-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-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](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C)[C@H](C)CC.
What is the InChIKey of tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is VNOUXPJNOOPPJR-RGUWEGDNSA-N. The full InChI is InChI=1S/C35H55N3O6/c1-10-22(5)29(37-33(42)30(23(6)11-2)38-34(43)44-35(7,8)9)32(41)36-27(31(40)28(39)18-21(3)4)20-24-16-17-25-14-12-13-15-26(25)19-24/h12-17,19,21-23,27-31,39-40H,10-11,18,20H2,1-9H3,(H,36,41)(H,37,42)(H,38,43)/t22-,23-,27+,28+,29+,30+,31-/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 613.84 g/mol, XLogP of 5.11, 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,3R)-1-[[(2S,3R)-1-[[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 56668164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).