[(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid

C33H41N4O9PS — CID 11377498

IUPAC[(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid
SMILESCOc1cc(CC(=O)N[C@@H](CSCP(=O)(O)O)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)cc(OC)c1
InChIInChI=1S/C33H41N4O9PS/c1-45-25-14-22(15-26(18-25)46-2)17-30(38)35-28(19-48-20-47(42,43)44)33(41)37-12-6-5-9-29(37)32(40)36-27(31(34)39)16-21-10-11-23-7-3-4-8-24(23)13-21/h3-4,7-8,10-11,13-15,18,27-29H,5-6,9,12,16-17,19-20H2,1-2H3,(H2,34,39)(H,35,38)(H,36,40)(H2,42,43,44)/t27-,28-,29-/m0/s1
InChIKeyFKEXFWDWPNOHFO-AWCRTANDSA-N
MW700.75 g/mol
LogP2.35
Rot. Bonds15

About [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid

[(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid (PubChem CID 11377498) has the molecular formula C33H41N4O9PS and a molecular weight of 700.75 g/mol. Its IUPAC name is [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid.

Molecular Properties

Compound Name[(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid
PubChem CID11377498
Molecular FormulaC33H41N4O9PS
Molecular Weight700.75 g/mol
Exact Mass700.23
IUPAC Name[(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid
SMILESCOc1cc(CC(=O)N[C@@H](CSCP(=O)(O)O)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)cc(OC)c1
InChIInChI=1S/C33H41N4O9PS/c1-45-25-14-22(15-26(18-25)46-2)17-30(38)35-28(19-48-20-47(42,43)44)33(41)37-12-6-5-9-29(37)32(40)36-27(31(34)39)16-21-10-11-23-7-3-4-8-24(23)13-21/h3-4,7-8,10-11,13-15,18,27-29H,5-6,9,12,16-17,19-20H2,1-2H3,(H2,34,39)(H,35,38)(H,36,40)(H2,42,43,44)/t27-,28-,29-/m0/s1
InChIKeyFKEXFWDWPNOHFO-AWCRTANDSA-N
XLogP2.35
TPSA197.59 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.75
LogP ≤ 52.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid?
The IUPAC name of [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid (CID 11377498) is [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid.
What is the SMILES notation for [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid?
The canonical SMILES for [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid is COc1cc(CC(=O)N[C@@H](CSCP(=O)(O)O)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)cc(OC)c1.
What is the InChIKey of [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid?
The InChIKey is FKEXFWDWPNOHFO-AWCRTANDSA-N. The full InChI is InChI=1S/C33H41N4O9PS/c1-45-25-14-22(15-26(18-25)46-2)17-30(38)35-28(19-48-20-47(42,43)44)33(41)37-12-6-5-9-29(37)32(40)36-27(31(34)39)16-21-10-11-23-7-3-4-8-24(23)13-21/h3-4,7-8,10-11,13-15,18,27-29H,5-6,9,12,16-17,19-20H2,1-2H3,(H2,34,39)(H,35,38)(H,36,40)(H2,42,43,44)/t27-,28-,29-/m0/s1.
What are the key properties of [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid?
[(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid has a molecular weight of 700.75 g/mol, XLogP of 2.35, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(2S)-2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]piperidin-1-yl]-2-[[2-(3,5-dimethoxyphenyl)acetyl]amino]-3-oxopropyl]sulfanylmethylphosphonic acid is sourced from PubChem (CID 11377498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).