(2R,3R)-2-amino-N-[[5-[(4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoyl]-4-[2-(2-phenoxyethoxy)benzoyl]-1H-benzimidazol-2-yl]methyl]-3-methylpentanamide

C44H59N5O7 — CID 57146969

IUPAC(2R,3R)-2-amino-N-[[5-[(4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoyl]-4-[2-(2-phenoxyethoxy)benzoyl]-1H-benzimidazol-2-yl]methyl]-3-methylpentanamide
SMILESCC[C@@H](C)[C@@H](N)C(=O)NCc1nc2c(C(=O)c3ccccc3OCCOc3ccccc3)c(C(=O)C(C(C)C)C(O)[C@H](O)[C@@H](N)CC3CCCCC3)ccc2[nH]1
InChIInChI=1S/C44H59N5O7/c1-5-27(4)38(46)44(54)47-25-35-48-33-21-20-31(41(51)36(26(2)3)43(53)42(52)32(45)24-28-14-8-6-9-15-28)37(39(33)49-35)40(50)30-18-12-13-19-34(30)56-23-22-55-29-16-10-7-11-17-29/h7,10-13,16-21,26-28,32,36,38,42-43,52-53H,5-6,8-9,14-15,22-25,45-46H2,1-4H3,(H,47,54)(H,48,49)/t27-,32+,36?,38-,42-,43?/m1/s1
InChIKeyKYVHXXNBZZZTAK-UTXOXHFZSA-N
MW769.98 g/mol
LogP5.72
Rot. Bonds20

About (2R,3R)-2-amino-N-[[5-[(4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoyl]-4-[2-(2-phenoxyethoxy)benzoyl]-1H-benzimidazol-2-yl]methyl]-3-methylpentanamide

(2R,3R)-2-amino-N-[[5-[(4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoyl]-4-[2-(2-phenoxyethoxy)benzoyl]-1H-benzimidazol-2-yl]methyl]-3-methylpentanamide (PubChem CID 57146969) has the molecular formula C44H59N5O7 and a molecular weight of 769.98 g/mol. Its IUPAC name is (2R,3R)-2-amino-N-[[5-[(4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoyl]-4-[2-(2-phenoxyethoxy)benzoyl]-1H-benzimidazol-2-yl]methyl]-3-methylpentanamide.

Molecular Properties

Compound Name(2R,3R)-2-amino-N-[[5-[(4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoyl]-4-[2-(2-phenoxyethoxy)benzoyl]-1H-benzimidazol-2-yl]methyl]-3-methylpentanamide
PubChem CID57146969
Molecular FormulaC44H59N5O7
Molecular Weight769.98 g/mol
Exact Mass769.44
IUPAC Name(2R,3R)-2-amino-N-[[5-[(4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoyl]-4-[2-(2-phenoxyethoxy)benzoyl]-1H-benzimidazol-2-yl]methyl]-3-methylpentanamide
SMILESCC[C@@H](C)[C@@H](N)C(=O)NCc1nc2c(C(=O)c3ccccc3OCCOc3ccccc3)c(C(=O)C(C(C)C)C(O)[C@H](O)[C@@H](N)CC3CCCCC3)ccc2[nH]1
InChIInChI=1S/C44H59N5O7/c1-5-27(4)38(46)44(54)47-25-35-48-33-21-20-31(41(51)36(26(2)3)43(53)42(52)32(45)24-28-14-8-6-9-15-28)37(39(33)49-35)40(50)30-18-12-13-19-34(30)56-23-22-55-29-16-10-7-11-17-29/h7,10-13,16-21,26-28,32,36,38,42-43,52-53H,5-6,8-9,14-15,22-25,45-46H2,1-4H3,(H,47,54)(H,48,49)/t27-,32+,36?,38-,42-,43?/m1/s1
InChIKeyKYVHXXNBZZZTAK-UTXOXHFZSA-N
XLogP5.72
TPSA202.88 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.98
LogP ≤ 55.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2R,3R)-2-amino-N-[[5-[(4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoyl]-4-[2-(2-phenoxyethoxy)benzoyl]-1H-benzimidazol-2-yl]methyl]-3-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-amino-N-[[5-[(4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoyl]-4-[2-(2-phenoxyethoxy)benzoyl]-1H-benzimidazol-2-yl]methyl]-3-methylpentanamide?
The IUPAC name of (2R,3R)-2-amino-N-[[5-[(4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoyl]-4-[2-(2-phenoxyethoxy)benzoyl]-1H-benzimidazol-2-yl]methyl]-3-methylpentanamide (CID 57146969) is (2R,3R)-2-amino-N-[[5-[(4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoyl]-4-[2-(2-phenoxyethoxy)benzoyl]-1H-benzimidazol-2-yl]methyl]-3-methylpentanamide.
What is the SMILES notation for (2R,3R)-2-amino-N-[[5-[(4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoyl]-4-[2-(2-phenoxyethoxy)benzoyl]-1H-benzimidazol-2-yl]methyl]-3-methylpentanamide?
The canonical SMILES for (2R,3R)-2-amino-N-[[5-[(4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoyl]-4-[2-(2-phenoxyethoxy)benzoyl]-1H-benzimidazol-2-yl]methyl]-3-methylpentanamide is CC[C@@H](C)[C@@H](N)C(=O)NCc1nc2c(C(=O)c3ccccc3OCCOc3ccccc3)c(C(=O)C(C(C)C)C(O)[C@H](O)[C@@H](N)CC3CCCCC3)ccc2[nH]1.
What is the InChIKey of (2R,3R)-2-amino-N-[[5-[(4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoyl]-4-[2-(2-phenoxyethoxy)benzoyl]-1H-benzimidazol-2-yl]methyl]-3-methylpentanamide?
The InChIKey is KYVHXXNBZZZTAK-UTXOXHFZSA-N. The full InChI is InChI=1S/C44H59N5O7/c1-5-27(4)38(46)44(54)47-25-35-48-33-21-20-31(41(51)36(26(2)3)43(53)42(52)32(45)24-28-14-8-6-9-15-28)37(39(33)49-35)40(50)30-18-12-13-19-34(30)56-23-22-55-29-16-10-7-11-17-29/h7,10-13,16-21,26-28,32,36,38,42-43,52-53H,5-6,8-9,14-15,22-25,45-46H2,1-4H3,(H,47,54)(H,48,49)/t27-,32+,36?,38-,42-,43?/m1/s1.
What are the key properties of (2R,3R)-2-amino-N-[[5-[(4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoyl]-4-[2-(2-phenoxyethoxy)benzoyl]-1H-benzimidazol-2-yl]methyl]-3-methylpentanamide?
(2R,3R)-2-amino-N-[[5-[(4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoyl]-4-[2-(2-phenoxyethoxy)benzoyl]-1H-benzimidazol-2-yl]methyl]-3-methylpentanamide has a molecular weight of 769.98 g/mol, XLogP of 5.72, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-amino-N-[[5-[(4R,5S)-5-amino-6-cyclohexyl-3,4-dihydroxy-2-propan-2-ylhexanoyl]-4-[2-(2-phenoxyethoxy)benzoyl]-1H-benzimidazol-2-yl]methyl]-3-methylpentanamide is sourced from PubChem (CID 57146969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).