2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C34H53ClN2O7 — CID 101100046

IUPAC2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCCCCCCCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CN2C(=O)C3CCCN3C(=O)c3cc(Cl)ccc32)OC(O)[C@@H]1O
InChIInChI=1S/C34H53ClN2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-43-31-29(38)28(44-34(42)30(31)39)23-37-26-19-18-24(35)22-25(26)32(40)36-20-16-17-27(36)33(37)41/h18-19,22,27-31,34,38-39,42H,2-17,20-21,23H2,1H3/t27?,28-,29-,30-,31+,34?/m1/s1
InChIKeyFVVJOESXNWGURA-LZRITPRPSA-N
MW637.26 g/mol
LogP5.60
Rot. Bonds18

About 2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 101100046) has the molecular formula C34H53ClN2O7 and a molecular weight of 637.26 g/mol. Its IUPAC name is 2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID101100046
Molecular FormulaC34H53ClN2O7
Molecular Weight637.26 g/mol
Exact Mass636.35
IUPAC Name2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESCCCCCCCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CN2C(=O)C3CCCN3C(=O)c3cc(Cl)ccc32)OC(O)[C@@H]1O
InChIInChI=1S/C34H53ClN2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-43-31-29(38)28(44-34(42)30(31)39)23-37-26-19-18-24(35)22-25(26)32(40)36-20-16-17-27(36)33(37)41/h18-19,22,27-31,34,38-39,42H,2-17,20-21,23H2,1H3/t27?,28-,29-,30-,31+,34?/m1/s1
InChIKeyFVVJOESXNWGURA-LZRITPRPSA-N
XLogP5.60
TPSA119.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.26
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of 2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 101100046) is 2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for 2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for 2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is CCCCCCCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CN2C(=O)C3CCCN3C(=O)c3cc(Cl)ccc32)OC(O)[C@@H]1O.
What is the InChIKey of 2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is FVVJOESXNWGURA-LZRITPRPSA-N. The full InChI is InChI=1S/C34H53ClN2O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-43-31-29(38)28(44-34(42)30(31)39)23-37-26-19-18-24(35)22-25(26)32(40)36-20-16-17-27(36)33(37)41/h18-19,22,27-31,34,38-39,42H,2-17,20-21,23H2,1H3/t27?,28-,29-,30-,31+,34?/m1/s1.
What are the key properties of 2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 637.26 g/mol, XLogP of 5.60, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[(2R,3R,4S,5R)-4-hexadecoxy-3,5,6-trihydroxyoxan-2-yl]methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 101100046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).