[4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(icosylamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate

C46H79N6O9P — CID 46841548

About [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(icosylamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(icosylamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 46841548) has the molecular formula C46H79N6O9P and a molecular weight of 891.14 g/mol. Its IUPAC name is [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(icosylamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(icosylamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate
• PubChem CID: 46841548
• Molecular Formula: C46H79N6O9P
• Molecular Weight: 891.14 g/mol
• Exact Mass: 890.56
• IUPAC Name: [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(icosylamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate
• SMILES: CCCCCCCCCCCCCCCCCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC[C@@H]2CCC[C@H](NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)N(C)C)C(=O)N21
• InChI: InChI=1S/C46H79N6O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33-48-43(54)38(30-32-42(47)53)49-44(55)40-31-27-36-23-22-24-39(46(57)52(36)40)50-45(56)41(51(2)3)34-35-25-28-37(29-26-35)61-62(58,59)60/h25-26,28-29,36,38-41H,4-24,27,30-34H2,1-3H3,(H2,47,53)(H,48,54)(H,49,55)(H,50,56)(H2,58,59,60)/t36-,38-,39-,40-,41-/m0/s1
• InChIKey: YSANLOCLZNNINF-NCFDYTDLSA-N
• XLogP: 6.57
• TPSA: 220.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.14
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(icosylamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(icosylamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate (CID 46841548) is [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(icosylamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(icosylamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(icosylamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate is CCCCCCCCCCCCCCCCCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC[C@@H]2CCC[C@H](NC(=O)[C@H](Cc3ccc(OP(=O)(O)O)cc3)N(C)C)C(=O)N21.

What is the InChIKey of [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(icosylamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate?

The InChIKey is YSANLOCLZNNINF-NCFDYTDLSA-N. The full InChI is InChI=1S/C46H79N6O9P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33-48-43(54)38(30-32-42(47)53)49-44(55)40-31-27-36-23-22-24-39(46(57)52(36)40)50-45(56)41(51(2)3)34-35-25-28-37(29-26-35)61-62(58,59)60/h25-26,28-29,36,38-41H,4-24,27,30-34H2,1-3H3,(H2,47,53)(H,48,54)(H,49,55)(H,50,56)(H2,58,59,60)/t36-,38-,39-,40-,41-/m0/s1.

What are the key properties of [4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(icosylamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate?

[4-[(2S)-3-[[(3S,6S,9aS)-3-[[(2S)-5-amino-1-(icosylamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 891.14 g/mol, XLogP of 6.57, 32 rotatable bonds, 6 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-(icosylamino)-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-(dimethylamino)-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 46841548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).