[1-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-[3-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-oxopropyl]phosphinic acid

C23H35N6O6P — CID 10075431

IUPAC[1-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-[3-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-oxopropyl]phosphinic acid
SMILESNCC(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)P(=O)(O)CCC(=O)N1CCC[C@H]1C(=O)NN
InChIInChI=1S/C23H35N6O6P/c24-15-21(31)29-12-4-8-17(29)22(32)26-19(14-16-6-2-1-3-7-16)36(34,35)13-10-20(30)28-11-5-9-18(28)23(33)27-25/h1-3,6-7,17-19H,4-5,8-15,24-25H2,(H,26,32)(H,27,33)(H,34,35)/t17-,18-,19?/m0/s1
InChIKeyYDQSWZGNHSBHIJ-ADUPEVMXSA-N
MW522.54 g/mol
LogP-0.74
Rot. Bonds10

About [1-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-[3-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-oxopropyl]phosphinic acid

[1-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-[3-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-oxopropyl]phosphinic acid (PubChem CID 10075431) has the molecular formula C23H35N6O6P and a molecular weight of 522.54 g/mol. Its IUPAC name is [1-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-[3-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-oxopropyl]phosphinic acid.

Molecular Properties

Compound Name[1-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-[3-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-oxopropyl]phosphinic acid
PubChem CID10075431
Molecular FormulaC23H35N6O6P
Molecular Weight522.54 g/mol
Exact Mass522.24
IUPAC Name[1-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-[3-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-oxopropyl]phosphinic acid
SMILESNCC(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)P(=O)(O)CCC(=O)N1CCC[C@H]1C(=O)NN
InChIInChI=1S/C23H35N6O6P/c24-15-21(31)29-12-4-8-17(29)22(32)26-19(14-16-6-2-1-3-7-16)36(34,35)13-10-20(30)28-11-5-9-18(28)23(33)27-25/h1-3,6-7,17-19H,4-5,8-15,24-25H2,(H,26,32)(H,27,33)(H,34,35)/t17-,18-,19?/m0/s1
InChIKeyYDQSWZGNHSBHIJ-ADUPEVMXSA-N
XLogP-0.74
TPSA188.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-[3-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-oxopropyl]phosphinic acid?
The IUPAC name of [1-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-[3-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-oxopropyl]phosphinic acid (CID 10075431) is [1-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-[3-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-oxopropyl]phosphinic acid.
What is the SMILES notation for [1-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-[3-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-oxopropyl]phosphinic acid?
The canonical SMILES for [1-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-[3-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-oxopropyl]phosphinic acid is NCC(=O)N1CCC[C@H]1C(=O)NC(Cc1ccccc1)P(=O)(O)CCC(=O)N1CCC[C@H]1C(=O)NN.
What is the InChIKey of [1-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-[3-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-oxopropyl]phosphinic acid?
The InChIKey is YDQSWZGNHSBHIJ-ADUPEVMXSA-N. The full InChI is InChI=1S/C23H35N6O6P/c24-15-21(31)29-12-4-8-17(29)22(32)26-19(14-16-6-2-1-3-7-16)36(34,35)13-10-20(30)28-11-5-9-18(28)23(33)27-25/h1-3,6-7,17-19H,4-5,8-15,24-25H2,(H,26,32)(H,27,33)(H,34,35)/t17-,18-,19?/m0/s1.
What are the key properties of [1-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-[3-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-oxopropyl]phosphinic acid?
[1-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-[3-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-oxopropyl]phosphinic acid has a molecular weight of 522.54 g/mol, XLogP of -0.74, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-2-phenylethyl]-[3-[(2S)-2-(hydrazinecarbonyl)pyrrolidin-1-yl]-3-oxopropyl]phosphinic acid is sourced from PubChem (CID 10075431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).