2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid

C44H61N3O4 — CID 70956259

IUPAC2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESCCCC1(C(=O)NCCc2cccc(-c3nc4ccc(C(=O)O)cc4[nH]3)c2)CC[C@]2(C)C(CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C1C
InChIInChI=1S/C44H61N3O4/c1-8-19-44(39(51)45-24-18-28-10-9-11-29(25-28)37-46-32-14-12-30(38(49)50)26-33(32)47-37)23-22-42(6)31(27(44)2)13-15-35-41(5)20-17-36(48)40(3,4)34(41)16-21-43(35,42)7/h9-12,14,25-27,31,34-36,48H,8,13,15-24H2,1-7H3,(H,45,51)(H,46,47)(H,49,50)/t27?,31?,34?,35?,36?,41?,42-,43?,44?/m1/s1
InChIKeyHQKVKROBUWMNAH-GHOYGZTRSA-N
MW695.99 g/mol
LogP9.44
Rot. Bonds8

About 2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid

2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid (PubChem CID 70956259) has the molecular formula C44H61N3O4 and a molecular weight of 695.99 g/mol. Its IUPAC name is 2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid
PubChem CID70956259
Molecular FormulaC44H61N3O4
Molecular Weight695.99 g/mol
Exact Mass695.47
IUPAC Name2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid
SMILESCCCC1(C(=O)NCCc2cccc(-c3nc4ccc(C(=O)O)cc4[nH]3)c2)CC[C@]2(C)C(CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C1C
InChIInChI=1S/C44H61N3O4/c1-8-19-44(39(51)45-24-18-28-10-9-11-29(25-28)37-46-32-14-12-30(38(49)50)26-33(32)47-37)23-22-42(6)31(27(44)2)13-15-35-41(5)20-17-36(48)40(3,4)34(41)16-21-43(35,42)7/h9-12,14,25-27,31,34-36,48H,8,13,15-24H2,1-7H3,(H,45,51)(H,46,47)(H,49,50)/t27?,31?,34?,35?,36?,41?,42-,43?,44?/m1/s1
InChIKeyHQKVKROBUWMNAH-GHOYGZTRSA-N
XLogP9.44
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.99
LogP ≤ 59.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid with MolForge

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Related Compounds

4-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]-3-fluorobenzoic acid
CID 70956254
(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-N-[2-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]ethyl]-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carboxamide
CID 70956142
5-[2-[[3-[[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]methyl]benzoyl]amino]ethyl]thiophene-2-carboxylic acid
CID 70956235
methyl 6-[[[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]benzoyl]amino]methyl]pyridine-3-carboxylate
CID 70956218
methyl 2-[3-[[[(1R,3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]-3H-benzimidazole-5-carboxylate
CID 89132237
methyl 4-[2-[[3-[[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]methyl]-4-fluorobenzoyl]amino]ethyl]benzoate
CID 70956196
2-[[[3-[[[(3aS,5aR,5bR,9S,11aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]phenyl]methylamino]methyl]-3H-benzimidazole-5-carboxylic acid
CID 159229624
methyl 2-[[4-[[[3-[2-[[(5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]ethyl]benzoyl]amino]methyl]benzoyl]amino]-3-methylbutanoate
CID 71057949
3-[1-[[3-[[[(1R,5aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoyl]amino]-2-methylpropan-2-yl]benzoic acid
CID 89135191
(1R,3aS,5aR,5bR,9S)-N-[2-[3-[5-[(4-cyanophenyl)methyl]-1,3,4-oxadiazol-2-yl]phenyl]ethyl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 91312775
4-[[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]methyl]benzoic acid
CID 59783395
(1R,3aS,5aR,5bR,9S,11aR,11bR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-[[3-(2H-tetrazol-5-yl)phenyl]methylcarbamoyl]phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 25095403

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid (CID 70956259) is 2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid is CCCC1(C(=O)NCCc2cccc(-c3nc4ccc(C(=O)O)cc4[nH]3)c2)CC[C@]2(C)C(CCC3C4(C)CCC(O)C(C)(C)C4CCC32C)C1C.
What is the InChIKey of 2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid?
The InChIKey is HQKVKROBUWMNAH-GHOYGZTRSA-N. The full InChI is InChI=1S/C44H61N3O4/c1-8-19-44(39(51)45-24-18-28-10-9-11-29(25-28)37-46-32-14-12-30(38(49)50)26-33(32)47-37)23-22-42(6)31(27(44)2)13-15-35-41(5)20-17-36(48)40(3,4)34(41)16-21-43(35,42)7/h9-12,14,25-27,31,34-36,48H,8,13,15-24H2,1-7H3,(H,45,51)(H,46,47)(H,49,50)/t27?,31?,34?,35?,36?,41?,42-,43?,44?/m1/s1.
What are the key properties of 2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid?
2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid has a molecular weight of 695.99 g/mol, XLogP of 9.44, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(4aR)-8-hydroxy-1,4a,4b,7,7,10a-hexamethyl-2-propyl-3,4,5,6,6a,8,9,10,10b,11,12,12a-dodecahydro-1H-chrysene-2-carbonyl]amino]ethyl]phenyl]-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 70956259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).