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

C36H51N5O5 — CID 10100580

IUPACN-[(2S,3R,4R,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]benzamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C36H51N5O5/c1-5-23(4)31(36(46)37-21-29-38-26-18-12-13-19-27(26)39-29)41-35(45)30(22(2)3)33(43)32(42)28(20-24-14-8-6-9-15-24)40-34(44)25-16-10-7-11-17-25/h7,10-13,16-19,22-24,28,30-33,42-43H,5-6,8-9,14-15,20-21H2,1-4H3,(H,37,46)(H,38,39)(H,40,44)(H,41,45)/t23-,28-,30+,31-,32+,33+/m0/s1
InChIKeyONLJDSKRUDRVRR-GMNCJILMSA-N
MW633.83 g/mol
LogP4.47
Rot. Bonds15

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

N-[(2S,3R,4R,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]benzamide (PubChem CID 10100580) has the molecular formula C36H51N5O5 and a molecular weight of 633.83 g/mol. Its IUPAC name is N-[(2S,3R,4R,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2S,3R,4R,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]benzamide
PubChem CID10100580
Molecular FormulaC36H51N5O5
Molecular Weight633.83 g/mol
Exact Mass633.39
IUPAC NameN-[(2S,3R,4R,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]benzamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1)C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C36H51N5O5/c1-5-23(4)31(36(46)37-21-29-38-26-18-12-13-19-27(26)39-29)41-35(45)30(22(2)3)33(43)32(42)28(20-24-14-8-6-9-15-24)40-34(44)25-16-10-7-11-17-25/h7,10-13,16-19,22-24,28,30-33,42-43H,5-6,8-9,14-15,20-21H2,1-4H3,(H,37,46)(H,38,39)(H,40,44)(H,41,45)/t23-,28-,30+,31-,32+,33+/m0/s1
InChIKeyONLJDSKRUDRVRR-GMNCJILMSA-N
XLogP4.47
TPSA156.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.83
LogP ≤ 54.47
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R,4R,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]benzamide?
The IUPAC name of N-[(2S,3R,4R,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]benzamide (CID 10100580) is N-[(2S,3R,4R,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]benzamide.
What is the SMILES notation for N-[(2S,3R,4R,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]benzamide?
The canonical SMILES for N-[(2S,3R,4R,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]benzamide is CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1)C(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of N-[(2S,3R,4R,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]benzamide?
The InChIKey is ONLJDSKRUDRVRR-GMNCJILMSA-N. The full InChI is InChI=1S/C36H51N5O5/c1-5-23(4)31(36(46)37-21-29-38-26-18-12-13-19-27(26)39-29)41-35(45)30(22(2)3)33(43)32(42)28(20-24-14-8-6-9-15-24)40-34(44)25-16-10-7-11-17-25/h7,10-13,16-19,22-24,28,30-33,42-43H,5-6,8-9,14-15,20-21H2,1-4H3,(H,37,46)(H,38,39)(H,40,44)(H,41,45)/t23-,28-,30+,31-,32+,33+/m0/s1.
What are the key properties of N-[(2S,3R,4R,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]benzamide?
N-[(2S,3R,4R,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]benzamide has a molecular weight of 633.83 g/mol, XLogP of 4.47, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4R,5R)-5-[[(2S,3S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxopentan-2-yl]carbamoyl]-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]benzamide is sourced from PubChem (CID 10100580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).