(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid

C32H36N4O7 — CID 162697212

IUPAC(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid
SMILESO=C(N[C@@H](CCCN1OC1c1ccccc1)C(=O)N[C@@H](CCCN1OC1c1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C32H36N4O7/c37-28(33-27(31(38)39)19-11-21-36-30(43-36)25-16-8-3-9-17-25)26(34-32(40)41-22-23-12-4-1-5-13-23)18-10-20-35-29(42-35)24-14-6-2-7-15-24/h1-9,12-17,26-27,29-30H,10-11,18-22H2,(H,33,37)(H,34,40)(H,38,39)/t26-,27-,29?,30?,35?,36?/m0/s1
InChIKeyUORKHJTXPHJHLM-FGABRDDYSA-N
MW588.66 g/mol
LogP4.30
Rot. Bonds16

About (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid

(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid (PubChem CID 162697212) has the molecular formula C32H36N4O7 and a molecular weight of 588.66 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid
PubChem CID162697212
Molecular FormulaC32H36N4O7
Molecular Weight588.66 g/mol
Exact Mass588.26
IUPAC Name(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid
SMILESO=C(N[C@@H](CCCN1OC1c1ccccc1)C(=O)N[C@@H](CCCN1OC1c1ccccc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C32H36N4O7/c37-28(33-27(31(38)39)19-11-21-36-30(43-36)25-16-8-3-9-17-25)26(34-32(40)41-22-23-12-4-1-5-13-23)18-10-20-35-29(42-35)24-14-6-2-7-15-24/h1-9,12-17,26-27,29-30H,10-11,18-22H2,(H,33,37)(H,34,40)(H,38,39)/t26-,27-,29?,30?,35?,36?/m0/s1
InChIKeyUORKHJTXPHJHLM-FGABRDDYSA-N
XLogP4.30
TPSA135.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid with MolForge

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Related Compounds

(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 14075005
5-fluoro-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18466026
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
(2S)-5-(benzylamino)-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 18346614
(2S)-4-aminooxy-2-(phenylmethoxycarbonylamino)butanoic acid
CID 165477509
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 23652148
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
4-iodo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18788291
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid (CID 162697212) is (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid is O=C(N[C@@H](CCCN1OC1c1ccccc1)C(=O)N[C@@H](CCCN1OC1c1ccccc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid?
The InChIKey is UORKHJTXPHJHLM-FGABRDDYSA-N. The full InChI is InChI=1S/C32H36N4O7/c37-28(33-27(31(38)39)19-11-21-36-30(43-36)25-16-8-3-9-17-25)26(34-32(40)41-22-23-12-4-1-5-13-23)18-10-20-35-29(42-35)24-14-6-2-7-15-24/h1-9,12-17,26-27,29-30H,10-11,18-22H2,(H,33,37)(H,34,40)(H,38,39)/t26-,27-,29?,30?,35?,36?/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid?
(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid has a molecular weight of 588.66 g/mol, XLogP of 4.30, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)-5-(3-phenyloxaziridin-2-yl)pentanoyl]amino]-5-(3-phenyloxaziridin-2-yl)pentanoic acid is sourced from PubChem (CID 162697212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).