[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-oxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid

C39H48N7O8P — CID 155189134

IUPAC[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-oxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid
SMILESCN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(CP(=O)(O)O)ccc3[nH]2)C1
InChIInChI=1S/C39H48N7O8P/c1-45-19-18-28-13-16-33(46(28)39(51)32(22-45)43-37(49)31-21-27-20-24(23-55(52,53)54)12-14-29(27)41-31)38(50)42-30(15-17-34(40)47)36(48)44-35(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-12,14,20-21,28,30,32-35,41,47H,13,15-19,22-23,40H2,1H3,(H,42,50)(H,43,49)(H,44,48)(H2,52,53,54)/t28-,30+,32+,33+,34?/m1/s1
InChIKeyFMGUDBRFDXHSSO-JZFKLRIASA-N
MW773.83 g/mol
LogP2.09
Rot. Bonds13

About [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-oxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid

[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-oxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid (PubChem CID 155189134) has the molecular formula C39H48N7O8P and a molecular weight of 773.83 g/mol. Its IUPAC name is [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-oxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid.

Molecular Properties

Compound Name[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-oxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid
PubChem CID155189134
Molecular FormulaC39H48N7O8P
Molecular Weight773.83 g/mol
Exact Mass773.33
IUPAC Name[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-oxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid
SMILESCN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(CP(=O)(O)O)ccc3[nH]2)C1
InChIInChI=1S/C39H48N7O8P/c1-45-19-18-28-13-16-33(46(28)39(51)32(22-45)43-37(49)31-21-27-20-24(23-55(52,53)54)12-14-29(27)41-31)38(50)42-30(15-17-34(40)47)36(48)44-35(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-12,14,20-21,28,30,32-35,41,47H,13,15-19,22-23,40H2,1H3,(H,42,50)(H,43,49)(H,44,48)(H2,52,53,54)/t28-,30+,32+,33+,34?/m1/s1
InChIKeyFMGUDBRFDXHSSO-JZFKLRIASA-N
XLogP2.09
TPSA230.42 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.83
LogP ≤ 52.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-oxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid?
The IUPAC name of [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-oxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid (CID 155189134) is [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-oxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid.
What is the SMILES notation for [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-oxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid?
The canonical SMILES for [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-oxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid is CN1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)O)C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@@H](NC(=O)c2cc3cc(CP(=O)(O)O)ccc3[nH]2)C1.
What is the InChIKey of [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-oxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid?
The InChIKey is FMGUDBRFDXHSSO-JZFKLRIASA-N. The full InChI is InChI=1S/C39H48N7O8P/c1-45-19-18-28-13-16-33(46(28)39(51)32(22-45)43-37(49)31-21-27-20-24(23-55(52,53)54)12-14-29(27)41-31)38(50)42-30(15-17-34(40)47)36(48)44-35(25-8-4-2-5-9-25)26-10-6-3-7-11-26/h2-12,14,20-21,28,30,32-35,41,47H,13,15-19,22-23,40H2,1H3,(H,42,50)(H,43,49)(H,44,48)(H2,52,53,54)/t28-,30+,32+,33+,34?/m1/s1.
What are the key properties of [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-oxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid?
[2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-oxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid has a molecular weight of 773.83 g/mol, XLogP of 2.09, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5S,8S,10aR)-8-[[(2S)-5-amino-1-(benzhydrylamino)-5-hydroxy-1-oxopentan-2-yl]carbamoyl]-3-methyl-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indol-5-yl]methylphosphonic acid is sourced from PubChem (CID 155189134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).