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

C27H35N5O8 — CID 51361643

IUPAC(2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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)NCCCN1CCCC1=O
InChIInChI=1S/C27H35N5O8/c33-20(10-9-19-23(36)24(37)26(40-19)32-15-11-21(34)30-27(32)39)29-18(16-17-6-2-1-3-7-17)25(38)28-12-5-14-31-13-4-8-22(31)35/h1-3,6-7,11,15,18-19,23-24,26,36-37H,4-5,8-10,12-14,16H2,(H,28,38)(H,29,33)(H,30,34,39)/t18-,19-,23-,24-,26-/m1/s1
InChIKeyGABJGDZWIFMKAI-APIFBRGOSA-N
MW557.60 g/mol
LogP-1.21
Rot. Bonds12

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

(2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide (PubChem CID 51361643) has the molecular formula C27H35N5O8 and a molecular weight of 557.60 g/mol. Its IUPAC name is (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide
PubChem CID51361643
Molecular FormulaC27H35N5O8
Molecular Weight557.60 g/mol
Exact Mass557.25
IUPAC Name(2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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)NCCCN1CCCC1=O
InChIInChI=1S/C27H35N5O8/c33-20(10-9-19-23(36)24(37)26(40-19)32-15-11-21(34)30-27(32)39)29-18(16-17-6-2-1-3-7-17)25(38)28-12-5-14-31-13-4-8-22(31)35/h1-3,6-7,11,15,18-19,23-24,26,36-37H,4-5,8-10,12-14,16H2,(H,28,38)(H,29,33)(H,30,34,39)/t18-,19-,23-,24-,26-/m1/s1
InChIKeyGABJGDZWIFMKAI-APIFBRGOSA-N
XLogP-1.21
TPSA183.06 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.60
LogP ≤ 5-1.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide?
The IUPAC name of (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide (CID 51361643) is (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-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)NCCCN1CCCC1=O.
What is the InChIKey of (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide?
The InChIKey is GABJGDZWIFMKAI-APIFBRGOSA-N. The full InChI is InChI=1S/C27H35N5O8/c33-20(10-9-19-23(36)24(37)26(40-19)32-15-11-21(34)30-27(32)39)29-18(16-17-6-2-1-3-7-17)25(38)28-12-5-14-31-13-4-8-22(31)35/h1-3,6-7,11,15,18-19,23-24,26,36-37H,4-5,8-10,12-14,16H2,(H,28,38)(H,29,33)(H,30,34,39)/t18-,19-,23-,24-,26-/m1/s1.
What are the key properties of (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide?
(2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide has a molecular weight of 557.60 g/mol, XLogP of -1.21, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]propanoylamino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]-3-phenylpropanamide is sourced from PubChem (CID 51361643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).