N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(naphthalen-1-ylmethylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

C28H35N7O8 — CID 45483369

IUPACN-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(naphthalen-1-ylmethylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESC[C@H](NC(=O)[C@@H](C)NC(=O)N1CCOCC1)C(=O)NN(CC(N)=O)C(=O)[C@H]1O[C@@H]1C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C28H35N7O8/c1-16(32-28(41)34-10-12-42-13-11-34)24(37)31-17(2)25(38)33-35(15-21(29)36)27(40)23-22(43-23)26(39)30-14-19-8-5-7-18-6-3-4-9-20(18)19/h3-9,16-17,22-23H,10-15H2,1-2H3,(H2,29,36)(H,30,39)(H,31,37)(H,32,41)(H,33,38)/t16-,17+,22+,23+/m1/s1
InChIKeyXLRQHFHRLZDJMJ-IFOZNXLVSA-N
MW597.63 g/mol
LogP-1.50
Rot. Bonds10

About N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(naphthalen-1-ylmethylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(naphthalen-1-ylmethylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 45483369) has the molecular formula C28H35N7O8 and a molecular weight of 597.63 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(naphthalen-1-ylmethylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(naphthalen-1-ylmethylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID45483369
Molecular FormulaC28H35N7O8
Molecular Weight597.63 g/mol
Exact Mass597.25
IUPAC NameN-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(naphthalen-1-ylmethylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESC[C@H](NC(=O)[C@@H](C)NC(=O)N1CCOCC1)C(=O)NN(CC(N)=O)C(=O)[C@H]1O[C@@H]1C(=O)NCc1cccc2ccccc12
InChIInChI=1S/C28H35N7O8/c1-16(32-28(41)34-10-12-42-13-11-34)24(37)31-17(2)25(38)33-35(15-21(29)36)27(40)23-22(43-23)26(39)30-14-19-8-5-7-18-6-3-4-9-20(18)19/h3-9,16-17,22-23H,10-15H2,1-2H3,(H2,29,36)(H,30,39)(H,31,37)(H,32,41)(H,33,38)/t16-,17+,22+,23+/m1/s1
InChIKeyXLRQHFHRLZDJMJ-IFOZNXLVSA-N
XLogP-1.50
TPSA204.80 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.63
LogP ≤ 5-1.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(naphthalen-1-ylmethylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(naphthalen-1-ylmethylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 45483369) is N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(naphthalen-1-ylmethylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(naphthalen-1-ylmethylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(naphthalen-1-ylmethylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is C[C@H](NC(=O)[C@@H](C)NC(=O)N1CCOCC1)C(=O)NN(CC(N)=O)C(=O)[C@H]1O[C@@H]1C(=O)NCc1cccc2ccccc12.
What is the InChIKey of N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(naphthalen-1-ylmethylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is XLRQHFHRLZDJMJ-IFOZNXLVSA-N. The full InChI is InChI=1S/C28H35N7O8/c1-16(32-28(41)34-10-12-42-13-11-34)24(37)31-17(2)25(38)33-35(15-21(29)36)27(40)23-22(43-23)26(39)30-14-19-8-5-7-18-6-3-4-9-20(18)19/h3-9,16-17,22-23H,10-15H2,1-2H3,(H2,29,36)(H,30,39)(H,31,37)(H,32,41)(H,33,38)/t16-,17+,22+,23+/m1/s1.
What are the key properties of N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(naphthalen-1-ylmethylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(naphthalen-1-ylmethylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 597.63 g/mol, XLogP of -1.50, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2S)-1-[2-(2-amino-2-oxoethyl)-2-[(2S,3S)-3-(naphthalen-1-ylmethylcarbamoyl)oxirane-2-carbonyl]hydrazinyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 45483369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).