[4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate

C33H43N6O10P — CID 172966538

About [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 172966538) has the molecular formula C33H43N6O10P and a molecular weight of 714.71 g/mol. Its IUPAC name is [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate
• PubChem CID: 172966538
• Molecular Formula: C33H43N6O10P
• Molecular Weight: 714.71 g/mol
• Exact Mass: 714.28
• IUPAC Name: [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate
• SMILES: CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccccc3)N2C1=O
• InChI: InChI=1S/C33H43N6O10P/c1-20(40)36-27(18-21-10-13-24(14-11-21)49-50(46,47)48)31(43)38-26-9-5-8-23-12-16-28(39(23)33(26)45)32(44)37-25(15-17-29(34)41)30(42)35-19-22-6-3-2-4-7-22/h2-4,6-7,10-11,13-14,23,25-28H,5,8-9,12,15-19H2,1H3,(H2,34,41)(H,35,42)(H,36,40)(H,37,44)(H,38,43)(H2,46,47,48)/t23-,25-,26-,27-,28-/m0/s1
• InChIKey: MFJHYMXPJWVSQZ-BLVAWXTGSA-N
• XLogP: 0.30
• TPSA: 246.56 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.71
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	7
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-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate (CID 172966538) is [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate is CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)NCc3ccccc3)N2C1=O.

What is the InChIKey of [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate?

The InChIKey is MFJHYMXPJWVSQZ-BLVAWXTGSA-N. The full InChI is InChI=1S/C33H43N6O10P/c1-20(40)36-27(18-21-10-13-24(14-11-21)49-50(46,47)48)31(43)38-26-9-5-8-23-12-16-28(39(23)33(26)45)32(44)37-25(15-17-29(34)41)30(42)35-19-22-6-3-2-4-7-22/h2-4,6-7,10-11,13-14,23,25-28H,5,8-9,12,15-19H2,1H3,(H2,34,41)(H,35,42)(H,36,40)(H,37,44)(H,38,43)(H2,46,47,48)/t23-,25-,26-,27-,28-/m0/s1.

What are the key properties of [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate?

[4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 714.71 g/mol, XLogP of 0.30, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(benzylamino)-1,5-dioxopentan-2-yl]carbamoyl]-5-oxo-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepin-6-yl]amino]-2-acetamido-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 172966538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).