[2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

C24H30N5O8P — CID 170204313

IUPAC[2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
SMILESCCC(=O)N1CC[C@H]2CC[C@@H](C(=O)NC)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(=O)P(=O)(O)O)ccc3[nH]2)C1
InChIInChI=1S/C24H30N5O8P/c1-3-20(30)28-9-8-15-5-7-19(22(32)25-2)29(15)23(33)18(12-28)27-21(31)17-11-14-10-13(4-6-16(14)26-17)24(34)38(35,36)37/h4,6,10-11,15,18-19,26H,3,5,7-9,12H2,1-2H3,(H,25,32)(H,27,31)(H2,35,36,37)/t15-,18+,19+/m1/s1
InChIKeyYKCLDPJHLFRDKP-MNEFBYGVSA-N
MW547.51 g/mol
LogP0.33
Rot. Bonds6

About [2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid

[2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (PubChem CID 170204313) has the molecular formula C24H30N5O8P and a molecular weight of 547.51 g/mol. Its IUPAC name is [2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
PubChem CID170204313
Molecular FormulaC24H30N5O8P
Molecular Weight547.51 g/mol
Exact Mass547.18
IUPAC Name[2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid
SMILESCCC(=O)N1CC[C@H]2CC[C@@H](C(=O)NC)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(=O)P(=O)(O)O)ccc3[nH]2)C1
InChIInChI=1S/C24H30N5O8P/c1-3-20(30)28-9-8-15-5-7-19(22(32)25-2)29(15)23(33)18(12-28)27-21(31)17-11-14-10-13(4-6-16(14)26-17)24(34)38(35,36)37/h4,6,10-11,15,18-19,26H,3,5,7-9,12H2,1-2H3,(H,25,32)(H,27,31)(H2,35,36,37)/t15-,18+,19+/m1/s1
InChIKeyYKCLDPJHLFRDKP-MNEFBYGVSA-N
XLogP0.33
TPSA189.21 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.51
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?
The IUPAC name of [2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid (CID 170204313) is [2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid.
What is the SMILES notation for [2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?
The canonical SMILES for [2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is CCC(=O)N1CC[C@H]2CC[C@@H](C(=O)NC)N2C(=O)[C@@H](NC(=O)c2cc3cc(C(=O)P(=O)(O)O)ccc3[nH]2)C1.
What is the InChIKey of [2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?
The InChIKey is YKCLDPJHLFRDKP-MNEFBYGVSA-N. The full InChI is InChI=1S/C24H30N5O8P/c1-3-20(30)28-9-8-15-5-7-19(22(32)25-2)29(15)23(33)18(12-28)27-21(31)17-11-14-10-13(4-6-16(14)26-17)24(34)38(35,36)37/h4,6,10-11,15,18-19,26H,3,5,7-9,12H2,1-2H3,(H,25,32)(H,27,31)(H2,35,36,37)/t15-,18+,19+/m1/s1.
What are the key properties of [2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid?
[2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid has a molecular weight of 547.51 g/mol, XLogP of 0.33, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5S,8S,10aR)-8-(methylcarbamoyl)-6-oxo-3-propanoyl-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1H-indole-5-carbonyl]phosphonic acid is sourced from PubChem (CID 170204313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).