methyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate

C25H42N4O6 — CID 45268578

IUPACmethyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CNC(=O)OC)c1)C(C)C
InChIInChI=1S/C25H42N4O6/c1-7-8-11-27-23(31)17(4)12-21(30)20(26)15-29(16(2)3)24(32)18-9-10-22(34-5)19(13-18)14-28-25(33)35-6/h9-10,13,16-17,20-21,30H,7-8,11-12,14-15,26H2,1-6H3,(H,27,31)(H,28,33)/t17-,20+,21+/m1/s1
InChIKeyBPPJAUKVTMVYPP-QMMLZNLJSA-N
MW494.63 g/mol
LogP2.03
Rot. Bonds14

About methyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate

methyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate (PubChem CID 45268578) has the molecular formula C25H42N4O6 and a molecular weight of 494.63 g/mol. Its IUPAC name is methyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate
PubChem CID45268578
Molecular FormulaC25H42N4O6
Molecular Weight494.63 g/mol
Exact Mass494.31
IUPAC Namemethyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CNC(=O)OC)c1)C(C)C
InChIInChI=1S/C25H42N4O6/c1-7-8-11-27-23(31)17(4)12-21(30)20(26)15-29(16(2)3)24(32)18-9-10-22(34-5)19(13-18)14-28-25(33)35-6/h9-10,13,16-17,20-21,30H,7-8,11-12,14-15,26H2,1-6H3,(H,27,31)(H,28,33)/t17-,20+,21+/m1/s1
InChIKeyBPPJAUKVTMVYPP-QMMLZNLJSA-N
XLogP2.03
TPSA143.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate with MolForge

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Related Compounds

N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 44517740
N-[(2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl]-4-ethyl-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 45270275
(2R,4S,5S,7S)-5-amino-N-butyl-4-hydroxy-7-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-2,8-dimethylnonanamide
CID 10458588
2-(5-acetyl-2-methoxyphenyl)-N-pentylacetamide
CID 78791662
N-[(2S,4S,5S,7S)-4-amino-7-(butylcarbamoyl)-5-hydroxy-8-methyl-2-propan-2-ylnonyl]-4-methoxy-3-(3-methoxypropoxy)benzamide
CID 10099099
methyl N-[(5-bromo-2-methoxyphenyl)methyl]carbamate
CID 110780679
N-[(2R,4S,5S,7R)-4-amino-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctyl]-2-(3-methoxypropoxy)benzamide
CID 10004699
3-amino-N-(2-amino-2-oxoethyl)-4-methoxy-N-propan-2-ylbenzamide
CID 43572598
N-(2-aminoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide
CID 79726380
N-(2-amino-2-oxoethyl)-3-hydroxy-4-methoxy-N-propan-2-ylbenzamide
CID 79725497
4-[1-(butylamino)-1-oxopropan-2-yl]oxy-3-methoxybenzoic acid
CID 43113701
(2R,4S,5S)-5-amino-N-butyl-4-hydroxy-2,7,7-trimethyl-9-naphthalen-2-ylnonanamide
CID 10070294

Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate?
The IUPAC name of methyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate (CID 45268578) is methyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CNC(=O)OC)c1)C(C)C.
What is the InChIKey of methyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate?
The InChIKey is BPPJAUKVTMVYPP-QMMLZNLJSA-N. The full InChI is InChI=1S/C25H42N4O6/c1-7-8-11-27-23(31)17(4)12-21(30)20(26)15-29(16(2)3)24(32)18-9-10-22(34-5)19(13-18)14-28-25(33)35-6/h9-10,13,16-17,20-21,30H,7-8,11-12,14-15,26H2,1-6H3,(H,27,31)(H,28,33)/t17-,20+,21+/m1/s1.
What are the key properties of methyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate?
methyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate has a molecular weight of 494.63 g/mol, XLogP of 2.03, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-propan-2-ylcarbamoyl]-2-methoxyphenyl]methyl]carbamate is sourced from PubChem (CID 45268578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).