(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one

C49H50N5O7P — CID 16729977

IUPAC(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
SMILESNc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(OCP(=O)(OCc5ccccc5)OCc5ccccc5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C49H50N5O7P/c50-48-42-27-40(24-25-43(42)51-52-48)31-54-45(29-36-16-7-2-8-17-36)47(56)46(55)44(28-35-14-5-1-6-15-35)53(49(54)57)30-39-22-13-23-41(26-39)59-34-62(58,60-32-37-18-9-3-10-19-37)61-33-38-20-11-4-12-21-38/h1-27,44-47,55-56H,28-34H2,(H3,50,51,52)/t44-,45-,46+,47+/m1/s1
InChIKeyDMPRKHMAAPDKPV-XEOVLGQKSA-N
MW851.94 g/mol
LogP8.49
Rot. Bonds17

About (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one

(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one (PubChem CID 16729977) has the molecular formula C49H50N5O7P and a molecular weight of 851.94 g/mol. Its IUPAC name is (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one.

Molecular Properties

Compound Name(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
PubChem CID16729977
Molecular FormulaC49H50N5O7P
Molecular Weight851.94 g/mol
Exact Mass851.34
IUPAC Name(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one
SMILESNc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(OCP(=O)(OCc5ccccc5)OCc5ccccc5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12
InChIInChI=1S/C49H50N5O7P/c50-48-42-27-40(24-25-43(42)51-52-48)31-54-45(29-36-16-7-2-8-17-36)47(56)46(55)44(28-35-14-5-1-6-15-35)53(49(54)57)30-39-22-13-23-41(26-39)59-34-62(58,60-32-37-18-9-3-10-19-37)61-33-38-20-11-4-12-21-38/h1-27,44-47,55-56H,28-34H2,(H3,50,51,52)/t44-,45-,46+,47+/m1/s1
InChIKeyDMPRKHMAAPDKPV-XEOVLGQKSA-N
XLogP8.49
TPSA163.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.94
LogP ≤ 58.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one?
The IUPAC name of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one (CID 16729977) is (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one.
What is the SMILES notation for (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one?
The canonical SMILES for (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one is Nc1n[nH]c2ccc(CN3C(=O)N(Cc4cccc(OCP(=O)(OCc5ccccc5)OCc5ccccc5)c4)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]3Cc3ccccc3)cc12.
What is the InChIKey of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one?
The InChIKey is DMPRKHMAAPDKPV-XEOVLGQKSA-N. The full InChI is InChI=1S/C49H50N5O7P/c50-48-42-27-40(24-25-43(42)51-52-48)31-54-45(29-36-16-7-2-8-17-36)47(56)46(55)44(28-35-14-5-1-6-15-35)53(49(54)57)30-39-22-13-23-41(26-39)59-34-62(58,60-32-37-18-9-3-10-19-37)61-33-38-20-11-4-12-21-38/h1-27,44-47,55-56H,28-34H2,(H3,50,51,52)/t44-,45-,46+,47+/m1/s1.
What are the key properties of (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one?
(4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one has a molecular weight of 851.94 g/mol, XLogP of 8.49, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,7R)-1-[(3-amino-1H-indazol-5-yl)methyl]-4,7-dibenzyl-3-[[3-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-5,6-dihydroxy-1,3-diazepan-2-one is sourced from PubChem (CID 16729977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).