(2S)-N-benzyl-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide

C27H30N4O7 — CID 51361584

IUPAC(2S)-N-benzyl-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide
SMILESO=C(CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H30N4O7/c32-21(12-11-20-23(34)24(35)26(38-20)31-14-13-22(33)30-27(31)37)29-19(15-17-7-3-1-4-8-17)25(36)28-16-18-9-5-2-6-10-18/h1-10,13-14,19-20,23-24,26,34-35H,11-12,15-16H2,(H,28,36)(H,29,32)(H,30,33,37)/t19-,20+,23+,24+,26+/m0/s1
InChIKeyFDTXCXJVXGFDAF-HDKZPKJVSA-N
MW522.56 g/mol
LogP-0.02
Rot. Bonds10

About (2S)-N-benzyl-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide

(2S)-N-benzyl-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide (PubChem CID 51361584) has the molecular formula C27H30N4O7 and a molecular weight of 522.56 g/mol. Its IUPAC name is (2S)-N-benzyl-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide
PubChem CID51361584
Molecular FormulaC27H30N4O7
Molecular Weight522.56 g/mol
Exact Mass522.21
IUPAC Name(2S)-N-benzyl-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide
SMILESO=C(CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIInChI=1S/C27H30N4O7/c32-21(12-11-20-23(34)24(35)26(38-20)31-14-13-22(33)30-27(31)37)29-19(15-17-7-3-1-4-8-17)25(36)28-16-18-9-5-2-6-10-18/h1-10,13-14,19-20,23-24,26,34-35H,11-12,15-16H2,(H,28,36)(H,29,32)(H,30,33,37)/t19-,20+,23+,24+,26+/m0/s1
InChIKeyFDTXCXJVXGFDAF-HDKZPKJVSA-N
XLogP-0.02
TPSA162.75 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.56
LogP ≤ 5-0.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (2S)-N-benzyl-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-benzyl-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide (CID 51361584) is (2S)-N-benzyl-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-benzyl-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-benzyl-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide is O=C(CC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1.
What is the InChIKey of (2S)-N-benzyl-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide?
The InChIKey is FDTXCXJVXGFDAF-HDKZPKJVSA-N. The full InChI is InChI=1S/C27H30N4O7/c32-21(12-11-20-23(34)24(35)26(38-20)31-14-13-22(33)30-27(31)37)29-19(15-17-7-3-1-4-8-17)25(36)28-16-18-9-5-2-6-10-18/h1-10,13-14,19-20,23-24,26,34-35H,11-12,15-16H2,(H,28,36)(H,29,32)(H,30,33,37)/t19-,20+,23+,24+,26+/m0/s1.
What are the key properties of (2S)-N-benzyl-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide?
(2S)-N-benzyl-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide has a molecular weight of 522.56 g/mol, XLogP of -0.02, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-3-phenylpropanamide is sourced from PubChem (CID 51361584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).