[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

C33H52N7O12P — CID 11679384

About [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 11679384) has the molecular formula C33H52N7O12P and a molecular weight of 769.79 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

Molecular Properties

• Compound Name: [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• PubChem CID: 11679384
• Molecular Formula: C33H52N7O12P
• Molecular Weight: 769.79 g/mol
• Exact Mass: 769.34
• IUPAC Name: [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
• SMILES: CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)O
• InChI: InChI=1S/C33H52N7O12P/c1-18(2)16-25(37-31(46)24(35-20(4)42)17-21-9-11-22(12-10-21)52-53(49,50)51)33(48)40-15-7-8-26(40)32(47)36-23(13-14-27(43)39(5)6)30(45)38-28(19(3)41)29(34)44/h9-12,18-19,23-26,28,41H,7-8,13-17H2,1-6H3,(H2,34,44)(H,35,42)(H,36,47)(H,37,46)(H,38,45)(H2,49,50,51)/t19-,23+,24+,25+,26+,28+/m1/s1
• InChIKey: WXLHUDQALNYCLD-KXJTVXFKSA-N
• XLogP: -1.57
• TPSA: 287.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.79
LogP ≤ 5	-1.57
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 [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 11679384) is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate.

What is the SMILES notation for [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The canonical SMILES for [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)N(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)O.

What is the InChIKey of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

The InChIKey is WXLHUDQALNYCLD-KXJTVXFKSA-N. The full InChI is InChI=1S/C33H52N7O12P/c1-18(2)16-25(37-31(46)24(35-20(4)42)17-21-9-11-22(12-10-21)52-53(49,50)51)33(48)40-15-7-8-26(40)32(47)36-23(13-14-27(43)39(5)6)30(45)38-28(19(3)41)29(34)44/h9-12,18-19,23-26,28,41H,7-8,13-17H2,1-6H3,(H2,34,44)(H,35,42)(H,36,47)(H,37,46)(H,38,45)(H2,49,50,51)/t19-,23+,24+,25+,26+,28+/m1/s1.

What are the key properties of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?

[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 769.79 g/mol, XLogP of -1.57, 19 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-5-(dimethylamino)-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 11679384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).