[(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethyl-2H-benzimidazol-5-yl)methanone

C28H48N4O11 — CID 155755217

IUPAC[(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethyl-2H-benzimidazol-5-yl)methanone
SMILESCCN1CN(CC)c2cc(C(=O)N3CC[C@@H](N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3)ccc21
InChIInChI=1S/C28H48N4O11/c1-3-29-15-30(4-2)19-9-16(5-6-18(19)29)28(43)31-8-7-17(10-31)32(11-20(35)24(39)26(41)22(37)13-33)12-21(36)25(40)27(42)23(38)14-34/h5-6,9,17,20-27,33-42H,3-4,7-8,10-15H2,1-2H3/t17-,20+,21+,22-,23-,24-,25-,26-,27-/m1/s1
InChIKeyPHBMFWDOKARJQS-SPABGWSPSA-N
MW616.71 g/mol
LogP-4.30
Rot. Bonds16

About [(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethyl-2H-benzimidazol-5-yl)methanone

[(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethyl-2H-benzimidazol-5-yl)methanone (PubChem CID 155755217) has the molecular formula C28H48N4O11 and a molecular weight of 616.71 g/mol. Its IUPAC name is [(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethyl-2H-benzimidazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethyl-2H-benzimidazol-5-yl)methanone
PubChem CID155755217
Molecular FormulaC28H48N4O11
Molecular Weight616.71 g/mol
Exact Mass616.33
IUPAC Name[(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethyl-2H-benzimidazol-5-yl)methanone
SMILESCCN1CN(CC)c2cc(C(=O)N3CC[C@@H](N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3)ccc21
InChIInChI=1S/C28H48N4O11/c1-3-29-15-30(4-2)19-9-16(5-6-18(19)29)28(43)31-8-7-17(10-31)32(11-20(35)24(39)26(41)22(37)13-33)12-21(36)25(40)27(42)23(38)14-34/h5-6,9,17,20-27,33-42H,3-4,7-8,10-15H2,1-2H3/t17-,20+,21+,22-,23-,24-,25-,26-,27-/m1/s1
InChIKeyPHBMFWDOKARJQS-SPABGWSPSA-N
XLogP-4.30
TPSA232.33 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 5-4.30
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Analyze [(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethyl-2H-benzimidazol-5-yl)methanone with MolForge

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Related Compounds

bis([(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone);bis(2,2,2-trifluoroacetate)
CID 142755293
[(3S)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethylbenzimidazol-1-ium-5-yl)methanone;2,2,2-trifluoroacetate
CID 175734178
4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175319
3,5-diamino-N-[[5-[4-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]piperidine-1-carbonyl]-1,3-diethylbenzimidazol-1-ium-2-yl]methyl]-6-chloropyrazine-2-carboxamide
CID 154611742
[3-(diethylamino)pyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 110441411
(3-aminophenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119843269
(2-amino-4-pyridinyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 55158605
4-[3-(diethylamino)pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 103709456
[3-(diethylamino)pyrrolidin-1-yl]-(4-sulfanylphenyl)methanone
CID 107029366
[3-(diethylamino)pyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 110441497
(4-tert-butylphenyl)-[3-(diethylamino)pyrrolidin-1-yl]methanone
CID 110440237
[3-(diethylamino)pyrrolidin-1-yl]-(3-sulfanylphenyl)methanone
CID 107029365

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethyl-2H-benzimidazol-5-yl)methanone?
The IUPAC name of [(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethyl-2H-benzimidazol-5-yl)methanone (CID 155755217) is [(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethyl-2H-benzimidazol-5-yl)methanone.
What is the SMILES notation for [(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethyl-2H-benzimidazol-5-yl)methanone?
The canonical SMILES for [(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethyl-2H-benzimidazol-5-yl)methanone is CCN1CN(CC)c2cc(C(=O)N3CC[C@@H](N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C3)ccc21.
What is the InChIKey of [(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethyl-2H-benzimidazol-5-yl)methanone?
The InChIKey is PHBMFWDOKARJQS-SPABGWSPSA-N. The full InChI is InChI=1S/C28H48N4O11/c1-3-29-15-30(4-2)19-9-16(5-6-18(19)29)28(43)31-8-7-17(10-31)32(11-20(35)24(39)26(41)22(37)13-33)12-21(36)25(40)27(42)23(38)14-34/h5-6,9,17,20-27,33-42H,3-4,7-8,10-15H2,1-2H3/t17-,20+,21+,22-,23-,24-,25-,26-,27-/m1/s1.
What are the key properties of [(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethyl-2H-benzimidazol-5-yl)methanone?
[(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethyl-2H-benzimidazol-5-yl)methanone has a molecular weight of 616.71 g/mol, XLogP of -4.30, 16 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[bis[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]pyrrolidin-1-yl]-(1,3-diethyl-2H-benzimidazol-5-yl)methanone is sourced from PubChem (CID 155755217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).