[4-[(E)-3-[[(3S,6S)-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]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate

C31H38N5O9P — CID 46840598

About [4-[(E)-3-[[(3S,6S)-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]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate

[4-[(E)-3-[[(3S,6S)-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]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate (PubChem CID 46840598) has the molecular formula C31H38N5O9P and a molecular weight of 655.65 g/mol. Its IUPAC name is [4-[(E)-3-[[(3S,6S)-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]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(E)-3-[[(3S,6S)-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]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
• PubChem CID: 46840598
• Molecular Formula: C31H38N5O9P
• Molecular Weight: 655.65 g/mol
• Exact Mass: 655.24
• IUPAC Name: [4-[(E)-3-[[(3S,6S)-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]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate
• SMILES: NC(=O)CC[C@H](NC(=O)[C@@H]1CCC2CCC[C@H](NC(=O)/C=C/c3ccc(OP(=O)(O)O)cc3)C(=O)N21)C(=O)NCc1ccccc1
• InChI: InChI=1S/C31H38N5O9P/c32-27(37)17-15-24(29(39)33-19-21-5-2-1-3-6-21)35-30(40)26-16-12-22-7-4-8-25(31(41)36(22)26)34-28(38)18-11-20-9-13-23(14-10-20)45-46(42,43)44/h1-3,5-6,9-11,13-14,18,22,24-26H,4,7-8,12,15-17,19H2,(H2,32,37)(H,33,39)(H,34,38)(H,35,40)(H2,42,43,44)/b18-11+/t22?,24-,25-,26-/m0/s1
• InChIKey: JJVWOQNCKTWTJQ-AHLVEWCQSA-N
• XLogP: 1.27
• TPSA: 217.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.65
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[[(3S,6S)-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]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[(E)-3-[[(3S,6S)-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]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate (CID 46840598) is [4-[(E)-3-[[(3S,6S)-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]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[(E)-3-[[(3S,6S)-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]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[(E)-3-[[(3S,6S)-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]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate is NC(=O)CC[C@H](NC(=O)[C@@H]1CCC2CCC[C@H](NC(=O)/C=C/c3ccc(OP(=O)(O)O)cc3)C(=O)N21)C(=O)NCc1ccccc1.

What is the InChIKey of [4-[(E)-3-[[(3S,6S)-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]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate?

The InChIKey is JJVWOQNCKTWTJQ-AHLVEWCQSA-N. The full InChI is InChI=1S/C31H38N5O9P/c32-27(37)17-15-24(29(39)33-19-21-5-2-1-3-6-21)35-30(40)26-16-12-22-7-4-8-25(31(41)36(22)26)34-28(38)18-11-20-9-13-23(14-10-20)45-46(42,43)44/h1-3,5-6,9-11,13-14,18,22,24-26H,4,7-8,12,15-17,19H2,(H2,32,37)(H,33,39)(H,34,38)(H,35,40)(H2,42,43,44)/b18-11+/t22?,24-,25-,26-/m0/s1.

What are the key properties of [4-[(E)-3-[[(3S,6S)-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]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate?

[4-[(E)-3-[[(3S,6S)-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]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate has a molecular weight of 655.65 g/mol, XLogP of 1.27, 13 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-3-[[(3S,6S)-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]-3-oxoprop-1-enyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 46840598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).