[4-[3-[[(3S,6S,10aS)-3-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate

C35H46N5O10P — CID 167707046

About [4-[3-[[(3S,6S,10aS)-3-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[3-[[(3S,6S,10aS)-3-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 167707046) has the molecular formula C35H46N5O10P and a molecular weight of 727.75 g/mol. Its IUPAC name is [4-[3-[[(3S,6S,10aS)-3-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[3-[[(3S,6S,10aS)-3-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate
• PubChem CID: 167707046
• Molecular Formula: C35H46N5O10P
• Molecular Weight: 727.75 g/mol
• Exact Mass: 727.30
• IUPAC Name: [4-[3-[[(3S,6S,10aS)-3-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate
• SMILES: CC(=O)NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)CCc3ccccc3)N2C1=O
• InChI: InChI=1S/C35H46N5O10P/c1-22(41)37-29(21-24-11-15-26(16-12-24)50-51(47,48)49)33(44)39-28-10-6-5-9-25-14-18-30(40(25)35(28)46)34(45)38-27(17-20-32(36)43)31(42)19-13-23-7-3-2-4-8-23/h2-4,7-8,11-12,15-16,25,27-30H,5-6,9-10,13-14,17-21H2,1H3,(H2,36,43)(H,37,41)(H,38,45)(H,39,44)(H2,47,48,49)/t25-,27-,28-,29?,30-/m0/s1
• InChIKey: XHBUMEFOWRUBBD-NKCSSTDYSA-N
• XLogP: 1.58
• TPSA: 234.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.75
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[[(3S,6S,10aS)-3-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[3-[[(3S,6S,10aS)-3-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate (CID 167707046) is [4-[3-[[(3S,6S,10aS)-3-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[3-[[(3S,6S,10aS)-3-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[3-[[(3S,6S,10aS)-3-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate is CC(=O)NC(Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)CCc3ccccc3)N2C1=O.

What is the InChIKey of [4-[3-[[(3S,6S,10aS)-3-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate?

The InChIKey is XHBUMEFOWRUBBD-NKCSSTDYSA-N. The full InChI is InChI=1S/C35H46N5O10P/c1-22(41)37-29(21-24-11-15-26(16-12-24)50-51(47,48)49)33(44)39-28-10-6-5-9-25-14-18-30(40(25)35(28)46)34(45)38-27(17-20-32(36)43)31(42)19-13-23-7-3-2-4-8-23/h2-4,7-8,11-12,15-16,25,27-30H,5-6,9-10,13-14,17-21H2,1H3,(H2,36,43)(H,37,41)(H,38,45)(H,39,44)(H2,47,48,49)/t25-,27-,28-,29?,30-/m0/s1.

What are the key properties of [4-[3-[[(3S,6S,10aS)-3-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate?

[4-[3-[[(3S,6S,10aS)-3-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 727.75 g/mol, XLogP of 1.58, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[[(3S,6S,10aS)-3-[[(4S)-1-amino-1,5-dioxo-7-phenylheptan-4-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 167707046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).