N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide

C43H57N5O6S — CID 5480673

About N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide

N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide (PubChem CID 5480673) has the molecular formula C43H57N5O6S and a molecular weight of 772.03 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide
• PubChem CID: 5480673
• Molecular Formula: C43H57N5O6S
• Molecular Weight: 772.03 g/mol
• Exact Mass: 771.40
• IUPAC Name: N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide
• SMILES: CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1OCSc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
• InChI: InChI=1S/C43H57N5O6S/c1-5-28(4)38(43(53)44-25-36-45-32-21-13-14-22-33(32)46-36)48-42(52)37(27(2)3)40(50)39(49)34(24-29-16-8-6-9-17-29)47-41(51)31-20-12-15-23-35(31)54-26-55-30-18-10-7-11-19-30/h7,10-15,18-23,27-29,34,37-40,49-50H,5-6,8-9,16-17,24-26H2,1-4H3,(H,44,53)(H,45,46)(H,47,51)(H,48,52)/t28?,34-,37+,38-,39+,40+/m0/s1
• InChIKey: PAVAGVFYMGJVQT-WYSUIDOMSA-N
• XLogP: 6.60
• TPSA: 165.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.03
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide?

The IUPAC name of N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide (CID 5480673) is N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide.

What is the SMILES notation for N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide?

The canonical SMILES for N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide is CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1OCSc1ccccc1)C(=O)NCc1nc2ccccc2[nH]1.

What is the InChIKey of N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide?

The InChIKey is PAVAGVFYMGJVQT-WYSUIDOMSA-N. The full InChI is InChI=1S/C43H57N5O6S/c1-5-28(4)38(43(53)44-25-36-45-32-21-13-14-22-33(32)46-36)48-42(52)37(27(2)3)40(50)39(49)34(24-29-16-8-6-9-17-29)47-41(51)31-20-12-15-23-35(31)54-26-55-30-18-10-7-11-19-30/h7,10-15,18-23,27-29,34,37-40,49-50H,5-6,8-9,16-17,24-26H2,1-4H3,(H,44,53)(H,45,46)(H,47,51)(H,48,52)/t28?,34-,37+,38-,39+,40+/m0/s1.

What are the key properties of N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide?

N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide has a molecular weight of 772.03 g/mol, XLogP of 6.60, 19 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R,4R,5R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]-2-(phenylsulfanylmethoxy)benzamide is sourced from PubChem (CID 5480673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).