tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate

C35H63N3O7 — CID 54407826

IUPACtert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](C[C@H](Cc1ccc(OCCCCN)c(OCCCOC)c1)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H63N3O7/c1-9-10-17-37-33(40)26(4)21-30(39)29(38-34(41)45-35(5,6)7)24-28(25(2)3)22-27-14-15-31(43-19-12-11-16-36)32(23-27)44-20-13-18-42-8/h14-15,23,25-26,28-30,39H,9-13,16-22,24,36H2,1-8H3,(H,37,40)(H,38,41)/t26-,28+,29+,30+/m1/s1
InChIKeyVRZKHCFHZATHBN-ZRJFKUPHSA-N
MW637.90 g/mol
LogP5.62
Rot. Bonds23

About tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate

tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate (PubChem CID 54407826) has the molecular formula C35H63N3O7 and a molecular weight of 637.90 g/mol. Its IUPAC name is tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
PubChem CID54407826
Molecular FormulaC35H63N3O7
Molecular Weight637.90 g/mol
Exact Mass637.47
IUPAC Nametert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@H](C[C@H](Cc1ccc(OCCCCN)c(OCCCOC)c1)C(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H63N3O7/c1-9-10-17-37-33(40)26(4)21-30(39)29(38-34(41)45-35(5,6)7)24-28(25(2)3)22-27-14-15-31(43-19-12-11-16-36)32(23-27)44-20-13-18-42-8/h14-15,23,25-26,28-30,39H,9-13,16-22,24,36H2,1-8H3,(H,37,40)(H,38,41)/t26-,28+,29+,30+/m1/s1
InChIKeyVRZKHCFHZATHBN-ZRJFKUPHSA-N
XLogP5.62
TPSA141.37 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.90
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2R,4S,5S,7S)-1-[(4-amino-4-oxobutyl)amino]-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxononan-5-yl]carbamate
CID 54299838
(2R,4S,5S,7S)-7-[[4-(4-ethoxy-4-oxobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-4-hydroxy-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 22865810
tert-butyl N-[(3S,5S,6S,8S)-8-[(3-amino-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 23625961
tert-butyl N-[4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,8-dimethyl-1-oxo-1-(2-thiomorpholin-4-ylethylamino)nonan-5-yl]carbamate
CID 67710295
tert-butyl N-[(2S,3S,5S)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methyl-1-(methylamino)heptan-3-yl]carbamate
CID 90873801
tert-butyl N-[(3S,5S,8S)-8-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 70837904
tert-butyl N-[(3R,5S,6R,8S)-8-(benzylcarbamoyl)-6-hydroxy-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-2,9-dimethyldecan-5-yl]carbamate
CID 67089692
(2R,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]-2,8-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoic acid
CID 22865827
3-[[(2S,4S,5S,7S)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-propan-2-ylnonanoyl]amino]-2,2-dimethylpropanoic acid
CID 23626758
ethyl 4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 67721975
tert-butyl N-[(2S,3S,5S)-1-(cyclohexanecarbonylamino)-2-hydroxy-5-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-6-methylheptan-3-yl]carbamate
CID 59849017
tert-butyl N-[(2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-(methoxymethylamino)-5-methyl-1-oxohexan-2-yl]carbamate
CID 96866245

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate (CID 54407826) is tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate is CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](C[C@H](Cc1ccc(OCCCCN)c(OCCCOC)c1)C(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate?
The InChIKey is VRZKHCFHZATHBN-ZRJFKUPHSA-N. The full InChI is InChI=1S/C35H63N3O7/c1-9-10-17-37-33(40)26(4)21-30(39)29(38-34(41)45-35(5,6)7)24-28(25(2)3)22-27-14-15-31(43-19-12-11-16-36)32(23-27)44-20-13-18-42-8/h14-15,23,25-26,28-30,39H,9-13,16-22,24,36H2,1-8H3,(H,37,40)(H,38,41)/t26-,28+,29+,30+/m1/s1.
What are the key properties of tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate?
tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate has a molecular weight of 637.90 g/mol, XLogP of 5.62, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,4S,5S,7S)-7-[[4-(4-aminobutoxy)-3-(3-methoxypropoxy)phenyl]methyl]-1-(butylamino)-4-hydroxy-2,8-dimethyl-1-oxononan-5-yl]carbamate is sourced from PubChem (CID 54407826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).