N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(4-methoxybutyl)-N-propan-2-ylbenzamide

C27H47N3O5 — CID 45269509

IUPACN-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(4-methoxybutyl)-N-propan-2-ylbenzamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CCCCOC)c1)C(C)C
InChIInChI=1S/C27H47N3O5/c1-7-8-14-29-26(32)20(4)16-24(31)23(28)18-30(19(2)3)27(33)22-12-13-25(35-6)21(17-22)11-9-10-15-34-5/h12-13,17,19-20,23-24,31H,7-11,14-16,18,28H2,1-6H3,(H,29,32)/t20-,23+,24+/m1/s1
InChIKeyVJOSOVQVENJMHT-QDSKXPNFSA-N
MW493.69 g/mol
LogP3.15
Rot. Bonds17

About N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(4-methoxybutyl)-N-propan-2-ylbenzamide

N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(4-methoxybutyl)-N-propan-2-ylbenzamide (PubChem CID 45269509) has the molecular formula C27H47N3O5 and a molecular weight of 493.69 g/mol. Its IUPAC name is N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(4-methoxybutyl)-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(4-methoxybutyl)-N-propan-2-ylbenzamide
PubChem CID45269509
Molecular FormulaC27H47N3O5
Molecular Weight493.69 g/mol
Exact Mass493.35
IUPAC NameN-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(4-methoxybutyl)-N-propan-2-ylbenzamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CCCCOC)c1)C(C)C
InChIInChI=1S/C27H47N3O5/c1-7-8-14-29-26(32)20(4)16-24(31)23(28)18-30(19(2)3)27(33)22-12-13-25(35-6)21(17-22)11-9-10-15-34-5/h12-13,17,19-20,23-24,31H,7-11,14-16,18,28H2,1-6H3,(H,29,32)/t20-,23+,24+/m1/s1
InChIKeyVJOSOVQVENJMHT-QDSKXPNFSA-N
XLogP3.15
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.69
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(4-methoxybutyl)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide
CID 23625799
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-{[4-methoxy-3-(4-methoxybutyl)phenyl]methyl}-8-methyl-N-[2-(morpholin-4-yl)ethyl]-2-(propan-2-yl)nonanamide
CID 23625652
N-[(2s,4s,5s,7r)-4-Amino-8-(Butylamino)-5-Hydroxy-7-Methyl-2-(1-Methylethyl)-8-Oxooctyl]-2-(3-Methoxypropoxy)benzamide
CID 9805752
N-(4-amino-8-(butylamino)-5-hydroxy-2-isopropyl-7-methyl-8-oxooctyl)-3-(3-methoxypropoxy)benzamide
CID 19039521
(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;hydrochloride
CID 23625798
N-[(2r,4s,5s,7r)-4-Amino-8-(Butylamino)-5-Hydroxy-2,7-Dimethyl-8-Oxooctyl]-2-(3-Methoxypropoxy)benzamide
CID 10004699
(2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide
CID 68541056
(2S,4S,5S,7S)-5-amino-4-hydroxy-7-[[4-methoxy-3-(4-methoxybutyl)phenyl]methyl]-8-methyl-N-(2-morpholin-4-ylethyl)-2-propan-2-ylnonanamide;hydrochloride
CID 45263614
N-((2S,3S,5S)-2-amino-5-(butylcarbamoyl)-3-hydroxy-6-methylheptyl)-4-ethyl-N-isopropyl-3-(3-methoxypropoxy)benzamide
CID 45270275
N-((2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl)-N-isopropyl-4-methoxy-3-((E)-4-methoxybut-1-enyl)benzamide
CID 45272903
N-((2S,4S,5S,7S)-7-(2-(1-acetylpiperidin-4-yl)ethylcarbamoyl)-4-amino-5-hydroxy-2-isopropyl-8-methylnonyl)-2-(4-methoxybutoxy)benzamide
CID 52941681
N-((2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl)-N-isopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide
CID 44517740

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(4-methoxybutyl)-N-propan-2-ylbenzamide?
The IUPAC name of N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(4-methoxybutyl)-N-propan-2-ylbenzamide (CID 45269509) is N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(4-methoxybutyl)-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(4-methoxybutyl)-N-propan-2-ylbenzamide?
The canonical SMILES for N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(4-methoxybutyl)-N-propan-2-ylbenzamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CCCCOC)c1)C(C)C.
What is the InChIKey of N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(4-methoxybutyl)-N-propan-2-ylbenzamide?
The InChIKey is VJOSOVQVENJMHT-QDSKXPNFSA-N. The full InChI is InChI=1S/C27H47N3O5/c1-7-8-14-29-26(32)20(4)16-24(31)23(28)18-30(19(2)3)27(33)22-12-13-25(35-6)21(17-22)11-9-10-15-34-5/h12-13,17,19-20,23-24,31H,7-11,14-16,18,28H2,1-6H3,(H,29,32)/t20-,23+,24+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(4-methoxybutyl)-N-propan-2-ylbenzamide?
N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(4-methoxybutyl)-N-propan-2-ylbenzamide has a molecular weight of 493.69 g/mol, XLogP of 3.15, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-(4-methoxybutyl)-N-propan-2-ylbenzamide is sourced from PubChem (CID 45269509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).