4-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]butoxymethyl dihydrogen phosphite

C32H40N5O7P — CID 70930723

IUPAC4-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]butoxymethyl dihydrogen phosphite
SMILESNc1n[nH]c2ccc(CN3C(=O)N(CCCCOCOP(O)O)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C32H40N5O7P/c33-31-25-17-24(13-14-26(25)34-35-31)20-37-28(19-23-11-5-2-6-12-23)30(39)29(38)27(18-22-9-3-1-4-10-22)36(32(37)40)15-7-8-16-43-21-44-45(41)42/h1-6,9-14,17,27-30,38-39,41-42H,7-8,15-16,18-21H2,(H3,33,34,35)/t27-,28-,29+,30+/m1/s1
InChIKeyJLNZYQVBYNBYQD-XAZDILKDSA-N
MW637.67 g/mol
LogP3.31
Rot. Bonds14

About 4-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]butoxymethyl dihydrogen phosphite

4-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]butoxymethyl dihydrogen phosphite (PubChem CID 70930723) has the molecular formula C32H40N5O7P and a molecular weight of 637.67 g/mol. Its IUPAC name is 4-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]butoxymethyl dihydrogen phosphite.

Molecular Properties

Compound Name4-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]butoxymethyl dihydrogen phosphite
PubChem CID70930723
Molecular FormulaC32H40N5O7P
Molecular Weight637.67 g/mol
Exact Mass637.27
IUPAC Name4-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]butoxymethyl dihydrogen phosphite
SMILESNc1n[nH]c2ccc(CN3C(=O)N(CCCCOCOP(O)O)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C32H40N5O7P/c33-31-25-17-24(13-14-26(25)34-35-31)20-37-28(19-23-11-5-2-6-12-23)30(39)29(38)27(18-22-9-3-1-4-10-22)36(32(37)40)15-7-8-16-43-21-44-45(41)42/h1-6,9-14,17,27-30,38-39,41-42H,7-8,15-16,18-21H2,(H3,33,34,35)/t27-,28-,29+,30+/m1/s1
InChIKeyJLNZYQVBYNBYQD-XAZDILKDSA-N
XLogP3.31
TPSA177.63 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.67
LogP ≤ 53.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]butoxymethyl dihydrogen phosphite?
The IUPAC name of 4-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]butoxymethyl dihydrogen phosphite (CID 70930723) is 4-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]butoxymethyl dihydrogen phosphite.
What is the SMILES notation for 4-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]butoxymethyl dihydrogen phosphite?
The canonical SMILES for 4-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]butoxymethyl dihydrogen phosphite is Nc1n[nH]c2ccc(CN3C(=O)N(CCCCOCOP(O)O)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12.
What is the InChIKey of 4-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]butoxymethyl dihydrogen phosphite?
The InChIKey is JLNZYQVBYNBYQD-XAZDILKDSA-N. The full InChI is InChI=1S/C32H40N5O7P/c33-31-25-17-24(13-14-26(25)34-35-31)20-37-28(19-23-11-5-2-6-12-23)30(39)29(38)27(18-22-9-3-1-4-10-22)36(32(37)40)15-7-8-16-43-21-44-45(41)42/h1-6,9-14,17,27-30,38-39,41-42H,7-8,15-16,18-21H2,(H3,33,34,35)/t27-,28-,29+,30+/m1/s1.
What are the key properties of 4-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]butoxymethyl dihydrogen phosphite?
4-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]butoxymethyl dihydrogen phosphite has a molecular weight of 637.67 g/mol, XLogP of 3.31, 14 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R,5S,6S,7R)-3-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-5,6-dihydroxy-2-oxo-1,3-diazepan-1-yl]butoxymethyl dihydrogen phosphite is sourced from PubChem (CID 70930723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).