[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(4-amino-4-oxobutyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate

C26H40N5O9P — CID 11614102

IUPAC[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(4-amino-4-oxobutyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCC(=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)NCCCC(N)=O
InChIInChI=1S/C26H40N5O9P/c1-16(2)14-21(26(36)31-13-5-6-22(31)25(35)28-12-4-7-23(27)33)30-24(34)20(29-17(3)32)15-18-8-10-19(11-9-18)40-41(37,38)39/h8-11,16,20-22H,4-7,12-15H2,1-3H3,(H2,27,33)(H,28,35)(H,29,32)(H,30,34)(H2,37,38,39)/t20-,21-,22-/m0/s1
InChIKeyIXZYODXDAWPHOL-FKBYEOEOSA-N
MW597.61 g/mol
LogP0.11
Rot. Bonds15

About [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(4-amino-4-oxobutyl)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-[(4-amino-4-oxobutyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 11614102) has the molecular formula C26H40N5O9P and a molecular weight of 597.61 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(4-amino-4-oxobutyl)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-[(4-amino-4-oxobutyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
PubChem CID11614102
Molecular FormulaC26H40N5O9P
Molecular Weight597.61 g/mol
Exact Mass597.26
IUPAC Name[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(4-amino-4-oxobutyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
SMILESCC(=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)NCCCC(N)=O
InChIInChI=1S/C26H40N5O9P/c1-16(2)14-21(26(36)31-13-5-6-22(31)25(35)28-12-4-7-23(27)33)30-24(34)20(29-17(3)32)15-18-8-10-19(11-9-18)40-41(37,38)39/h8-11,16,20-22H,4-7,12-15H2,1-3H3,(H2,27,33)(H,28,35)(H,29,32)(H,30,34)(H2,37,38,39)/t20-,21-,22-/m0/s1
InChIKeyIXZYODXDAWPHOL-FKBYEOEOSA-N
XLogP0.11
TPSA217.46 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.61
LogP ≤ 50.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(4-amino-4-oxobutyl)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-[(4-amino-4-oxobutyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 11614102) is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(4-amino-4-oxobutyl)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-[(4-amino-4-oxobutyl)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-[(4-amino-4-oxobutyl)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)NCCCC(N)=O.
What is the InChIKey of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(4-amino-4-oxobutyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The InChIKey is IXZYODXDAWPHOL-FKBYEOEOSA-N. The full InChI is InChI=1S/C26H40N5O9P/c1-16(2)14-21(26(36)31-13-5-6-22(31)25(35)28-12-4-7-23(27)33)30-24(34)20(29-17(3)32)15-18-8-10-19(11-9-18)40-41(37,38)39/h8-11,16,20-22H,4-7,12-15H2,1-3H3,(H2,27,33)(H,28,35)(H,29,32)(H,30,34)(H2,37,38,39)/t20-,21-,22-/m0/s1.
What are the key properties of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(4-amino-4-oxobutyl)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-[(4-amino-4-oxobutyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 597.61 g/mol, XLogP of 0.11, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(4-amino-4-oxobutyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 11614102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).