[2-acetyl-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl] dihydrogen phosphate

C32H48N7O12P — CID 44582634

About [2-acetyl-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl] dihydrogen phosphate

[2-acetyl-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl] dihydrogen phosphate (PubChem CID 44582634) has the molecular formula C32H48N7O12P and a molecular weight of 753.75 g/mol. Its IUPAC name is [2-acetyl-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [2-acetyl-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl] dihydrogen phosphate
• PubChem CID: 44582634
• Molecular Formula: C32H48N7O12P
• Molecular Weight: 753.75 g/mol
• Exact Mass: 753.31
• IUPAC Name: [2-acetyl-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl] dihydrogen phosphate
• SMILES: CC(=O)N1Cc2ccc(OP(=O)(O)O)cc2CC1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C32H48N7O12P/c1-16(2)12-23(36-31(46)25-14-20-13-21(51-52(48,49)50)8-7-19(20)15-39(25)18(4)41)32(47)38-11-5-6-24(38)30(45)35-22(9-10-26(33)42)29(44)37-27(17(3)40)28(34)43/h7-8,13,16-17,22-25,27,40H,5-6,9-12,14-15H2,1-4H3,(H2,33,42)(H2,34,43)(H,35,45)(H,36,46)(H,37,44)(H2,48,49,50)/t17-,22+,23+,24+,25?,27+/m1/s1
• InChIKey: SFJZQTSZZLJCCT-NEDJLYJSSA-N
• XLogP: -1.95
• TPSA: 301.09 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.75
LogP ≤ 5	-1.95
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl] dihydrogen phosphate?

The IUPAC name of [2-acetyl-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl] dihydrogen phosphate (CID 44582634) is [2-acetyl-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl] dihydrogen phosphate.

What is the SMILES notation for [2-acetyl-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl] dihydrogen phosphate?

The canonical SMILES for [2-acetyl-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl] dihydrogen phosphate is CC(=O)N1Cc2ccc(OP(=O)(O)O)cc2CC1C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O.

What is the InChIKey of [2-acetyl-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl] dihydrogen phosphate?

The InChIKey is SFJZQTSZZLJCCT-NEDJLYJSSA-N. The full InChI is InChI=1S/C32H48N7O12P/c1-16(2)12-23(36-31(46)25-14-20-13-21(51-52(48,49)50)8-7-19(20)15-39(25)18(4)41)32(47)38-11-5-6-24(38)30(45)35-22(9-10-26(33)42)29(44)37-27(17(3)40)28(34)43/h7-8,13,16-17,22-25,27,40H,5-6,9-12,14-15H2,1-4H3,(H2,33,42)(H2,34,43)(H,35,45)(H,36,46)(H,37,44)(H2,48,49,50)/t17-,22+,23+,24+,25?,27+/m1/s1.

What are the key properties of [2-acetyl-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl] dihydrogen phosphate?

[2-acetyl-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl] dihydrogen phosphate has a molecular weight of 753.75 g/mol, XLogP of -1.95, 16 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyl-3-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-6-yl] dihydrogen phosphate is sourced from PubChem (CID 44582634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).