butyl (2S)-2-[[[3-[[(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]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C49H64N7O9P — CID 16729986

IUPACbutyl (2S)-2-[[[3-[[(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]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCCCCOC(=O)[C@H](C)NP(=O)(COc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(N)c4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1)N[C@@H](C)C(=O)OCCCC
InChIInChI=1S/C49H64N7O9P/c1-5-7-24-63-47(59)33(3)53-66(62,54-34(4)48(60)64-25-8-6-2)32-65-39-21-15-20-37(26-39)30-55-42(28-35-16-11-9-12-17-35)44(57)45(58)43(29-36-18-13-10-14-19-36)56(49(55)61)31-38-22-23-41-40(27-38)46(50)52-51-41/h9-23,26-27,33-34,42-45,57-58H,5-8,24-25,28-32H2,1-4H3,(H3,50,51,52)(H2,53,54,62)/t33-,34-,42+,43+,44-,45-/m0/s1
InChIKeyIYWISKHHNWCDJL-IATWBSCLSA-N
MW926.06 g/mol
LogP6.70
Rot. Bonds23

About butyl (2S)-2-[[[3-[[(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]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

butyl (2S)-2-[[[3-[[(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]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 16729986) has the molecular formula C49H64N7O9P and a molecular weight of 926.06 g/mol. Its IUPAC name is butyl (2S)-2-[[[3-[[(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]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[[[3-[[(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]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
PubChem CID16729986
Molecular FormulaC49H64N7O9P
Molecular Weight926.06 g/mol
Exact Mass925.45
IUPAC Namebutyl (2S)-2-[[[3-[[(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]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
SMILESCCCCOC(=O)[C@H](C)NP(=O)(COc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(N)c4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1)N[C@@H](C)C(=O)OCCCC
InChIInChI=1S/C49H64N7O9P/c1-5-7-24-63-47(59)33(3)53-66(62,54-34(4)48(60)64-25-8-6-2)32-65-39-21-15-20-37(26-39)30-55-42(28-35-16-11-9-12-17-35)44(57)45(58)43(29-36-18-13-10-14-19-36)56(49(55)61)31-38-22-23-41-40(27-38)46(50)52-51-41/h9-23,26-27,33-34,42-45,57-58H,5-8,24-25,28-32H2,1-4H3,(H3,50,51,52)(H2,53,54,62)/t33-,34-,42+,43+,44-,45-/m0/s1
InChIKeyIYWISKHHNWCDJL-IATWBSCLSA-N
XLogP6.70
TPSA221.67 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms66
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500926.06
LogP ≤ 56.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze butyl (2S)-2-[[[3-[[(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]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl (2S)-2-[[[3-[[(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]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The IUPAC name of butyl (2S)-2-[[[3-[[(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]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 16729986) is butyl (2S)-2-[[[3-[[(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]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.
What is the SMILES notation for butyl (2S)-2-[[[3-[[(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]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The canonical SMILES for butyl (2S)-2-[[[3-[[(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]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is CCCCOC(=O)[C@H](C)NP(=O)(COc1cccc(CN2C(=O)N(Cc3ccc4[nH]nc(N)c4c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1)N[C@@H](C)C(=O)OCCCC.
What is the InChIKey of butyl (2S)-2-[[[3-[[(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]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
The InChIKey is IYWISKHHNWCDJL-IATWBSCLSA-N. The full InChI is InChI=1S/C49H64N7O9P/c1-5-7-24-63-47(59)33(3)53-66(62,54-34(4)48(60)64-25-8-6-2)32-65-39-21-15-20-37(26-39)30-55-42(28-35-16-11-9-12-17-35)44(57)45(58)43(29-36-18-13-10-14-19-36)56(49(55)61)31-38-22-23-41-40(27-38)46(50)52-51-41/h9-23,26-27,33-34,42-45,57-58H,5-8,24-25,28-32H2,1-4H3,(H3,50,51,52)(H2,53,54,62)/t33-,34-,42+,43+,44-,45-/m0/s1.
What are the key properties of butyl (2S)-2-[[[3-[[(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]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?
butyl (2S)-2-[[[3-[[(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]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 926.06 g/mol, XLogP of 6.70, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[[[3-[[(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]methyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 16729986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).