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

C29H44N5O9P — CID 11556428

IUPAC[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(3-carbamoylcyclohexyl)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)NC1CCCC(C(N)=O)C1
InChIInChI=1S/C29H44N5O9P/c1-17(2)14-24(29(39)34-13-5-8-25(34)28(38)32-21-7-4-6-20(16-21)26(30)36)33-27(37)23(31-18(3)35)15-19-9-11-22(12-10-19)43-44(40,41)42/h9-12,17,20-21,23-25H,4-8,13-16H2,1-3H3,(H2,30,36)(H,31,35)(H,32,38)(H,33,37)(H2,40,41,42)/t20?,21?,23-,24-,25-/m0/s1
InChIKeyIUHPBSSLJRLQRZ-QWIQMNQVSA-N
MW637.67 g/mol
LogP0.89
Rot. Bonds13

About [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(3-carbamoylcyclohexyl)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-[(3-carbamoylcyclohexyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (PubChem CID 11556428) has the molecular formula C29H44N5O9P and a molecular weight of 637.67 g/mol. Its IUPAC name is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(3-carbamoylcyclohexyl)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-[(3-carbamoylcyclohexyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate
PubChem CID11556428
Molecular FormulaC29H44N5O9P
Molecular Weight637.67 g/mol
Exact Mass637.29
IUPAC Name[4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(3-carbamoylcyclohexyl)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)NC1CCCC(C(N)=O)C1
InChIInChI=1S/C29H44N5O9P/c1-17(2)14-24(29(39)34-13-5-8-25(34)28(38)32-21-7-4-6-20(16-21)26(30)36)33-27(37)23(31-18(3)35)15-19-9-11-22(12-10-19)43-44(40,41)42/h9-12,17,20-21,23-25H,4-8,13-16H2,1-3H3,(H2,30,36)(H,31,35)(H,32,38)(H,33,37)(H2,40,41,42)/t20?,21?,23-,24-,25-/m0/s1
InChIKeyIUHPBSSLJRLQRZ-QWIQMNQVSA-N
XLogP0.89
TPSA217.46 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.67
LogP ≤ 50.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(3-carbamoylcyclohexyl)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-[(3-carbamoylcyclohexyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate (CID 11556428) is [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(3-carbamoylcyclohexyl)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-[(3-carbamoylcyclohexyl)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-[(3-carbamoylcyclohexyl)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)NC1CCCC(C(N)=O)C1.
What is the InChIKey of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(3-carbamoylcyclohexyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate?
The InChIKey is IUHPBSSLJRLQRZ-QWIQMNQVSA-N. The full InChI is InChI=1S/C29H44N5O9P/c1-17(2)14-24(29(39)34-13-5-8-25(34)28(38)32-21-7-4-6-20(16-21)26(30)36)33-27(37)23(31-18(3)35)15-19-9-11-22(12-10-19)43-44(40,41)42/h9-12,17,20-21,23-25H,4-8,13-16H2,1-3H3,(H2,30,36)(H,31,35)(H,32,38)(H,33,37)(H2,40,41,42)/t20?,21?,23-,24-,25-/m0/s1.
What are the key properties of [4-[(2S)-2-acetamido-3-[[(2S)-1-[(2S)-2-[(3-carbamoylcyclohexyl)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-[(3-carbamoylcyclohexyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate has a molecular weight of 637.67 g/mol, XLogP of 0.89, 13 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-[(3-carbamoylcyclohexyl)carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 11556428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).