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

C28H42N5O9P — CID 11556346

IUPAC[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-(4-carbamoylpiperidine-1-carbonyl)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)N1CCC(C(N)=O)CC1
InChIInChI=1S/C28H42N5O9P/c1-17(2)15-23(27(37)33-12-4-5-24(33)28(38)32-13-10-20(11-14-32)25(29)35)31-26(36)22(30-18(3)34)16-19-6-8-21(9-7-19)42-43(39,40)41/h6-9,17,20,22-24H,4-5,10-16H2,1-3H3,(H2,29,35)(H,30,34)(H,31,36)(H2,39,40,41)/t22-,23-,24-/m0/s1
InChIKeyYDOORJVHESLEIT-HJOGWXRNSA-N
MW623.64 g/mol
LogP0.45
Rot. Bonds12

About [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-(4-carbamoylpiperidine-1-carbonyl)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-carbamoylpiperidine-1-carbonyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 11556346) has the molecular formula C28H42N5O9P and a molecular weight of 623.64 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-(4-carbamoylpiperidine-1-carbonyl)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-carbamoylpiperidine-1-carbonyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
PubChem CID11556346
Molecular FormulaC28H42N5O9P
Molecular Weight623.64 g/mol
Exact Mass623.27
IUPAC Name[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-(4-carbamoylpiperidine-1-carbonyl)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)N1CCC(C(N)=O)CC1
InChIInChI=1S/C28H42N5O9P/c1-17(2)15-23(27(37)33-12-4-5-24(33)28(38)32-13-10-20(11-14-32)25(29)35)31-26(36)22(30-18(3)34)16-19-6-8-21(9-7-19)42-43(39,40)41/h6-9,17,20,22-24H,4-5,10-16H2,1-3H3,(H2,29,35)(H,30,34)(H,31,36)(H2,39,40,41)/t22-,23-,24-/m0/s1
InChIKeyYDOORJVHESLEIT-HJOGWXRNSA-N
XLogP0.45
TPSA208.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.64
LogP ≤ 50.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-carbamoylpiperidine-1-carbonyl)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-carbamoylpiperidine-1-carbonyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 11556346) is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-(4-carbamoylpiperidine-1-carbonyl)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-carbamoylpiperidine-1-carbonyl)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-carbamoylpiperidine-1-carbonyl)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)N1CCC(C(N)=O)CC1.
What is the InChIKey of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-(4-carbamoylpiperidine-1-carbonyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The InChIKey is YDOORJVHESLEIT-HJOGWXRNSA-N. The full InChI is InChI=1S/C28H42N5O9P/c1-17(2)15-23(27(37)33-12-4-5-24(33)28(38)32-13-10-20(11-14-32)25(29)35)31-26(36)22(30-18(3)34)16-19-6-8-21(9-7-19)42-43(39,40)41/h6-9,17,20,22-24H,4-5,10-16H2,1-3H3,(H2,29,35)(H,30,34)(H,31,36)(H2,39,40,41)/t22-,23-,24-/m0/s1.
What are the key properties of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-(4-carbamoylpiperidine-1-carbonyl)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-carbamoylpiperidine-1-carbonyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 623.64 g/mol, XLogP of 0.45, 12 rotatable bonds, 5 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-carbamoylpiperidine-1-carbonyl)pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 11556346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).