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

C26H45N3O5 — CID 45273762

IUPACN-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(C)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C26H45N3O5/c1-7-8-12-28-25(31)20(5)15-23(30)22(27)17-29(18(2)3)26(32)21-11-10-19(4)24(16-21)34-14-9-13-33-6/h10-11,16,18,20,22-23,30H,7-9,12-15,17,27H2,1-6H3,(H,28,31)/t20-,22+,23+/m1/s1
InChIKeyLRTCMCOMQSPFJT-PUHATCMVSA-N
MW479.66 g/mol
LogP2.89
Rot. Bonds16

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

N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide (PubChem CID 45273762) has the molecular formula C26H45N3O5 and a molecular weight of 479.66 g/mol. Its IUPAC name is N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide
PubChem CID45273762
Molecular FormulaC26H45N3O5
Molecular Weight479.66 g/mol
Exact Mass479.34
IUPAC NameN-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide
SMILESCCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(C)c(OCCCOC)c1)C(C)C
InChIInChI=1S/C26H45N3O5/c1-7-8-12-28-25(31)20(5)15-23(30)22(27)17-29(18(2)3)26(32)21-11-10-19(4)24(16-21)34-14-9-13-33-6/h10-11,16,18,20,22-23,30H,7-9,12-15,17,27H2,1-6H3,(H,28,31)/t20-,22+,23+/m1/s1
InChIKeyLRTCMCOMQSPFJT-PUHATCMVSA-N
XLogP2.89
TPSA114.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.66
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide?
The IUPAC name of N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide (CID 45273762) is N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(C)c(OCCCOC)c1)C(C)C.
What is the InChIKey of N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide?
The InChIKey is LRTCMCOMQSPFJT-PUHATCMVSA-N. The full InChI is InChI=1S/C26H45N3O5/c1-7-8-12-28-25(31)20(5)15-23(30)22(27)17-29(18(2)3)26(32)21-11-10-19(4)24(16-21)34-14-9-13-33-6/h10-11,16,18,20,22-23,30H,7-9,12-15,17,27H2,1-6H3,(H,28,31)/t20-,22+,23+/m1/s1.
What are the key properties of N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide?
N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 479.66 g/mol, XLogP of 2.89, 16 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]-3-(3-methoxypropoxy)-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 45273762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).