(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]oxypyrrolidine-2-carboxylic acid

C29H44N6O7 — CID 59440989

IUPAC(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]oxypyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2CCc3cc(N4CCN(C)CC4)ncc3C2)C[C@H]1C(=O)O
InChIInChI=1S/C29H44N6O7/c1-18(2)24(31-27(39)42-29(3,4)5)25(36)35-17-21(14-22(35)26(37)38)41-28(40)34-8-7-19-13-23(30-15-20(19)16-34)33-11-9-32(6)10-12-33/h13,15,18,21-22,24H,7-12,14,16-17H2,1-6H3,(H,31,39)(H,37,38)/t21-,22+,24+/m1/s1
InChIKeyLIVVPGDRFSUAAL-GPXNEJASSA-N
MW588.71 g/mol
LogP1.93
Rot. Bonds6

About (2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]oxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]oxypyrrolidine-2-carboxylic acid (PubChem CID 59440989) has the molecular formula C29H44N6O7 and a molecular weight of 588.71 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]oxypyrrolidine-2-carboxylic acid
PubChem CID59440989
Molecular FormulaC29H44N6O7
Molecular Weight588.71 g/mol
Exact Mass588.33
IUPAC Name(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]oxypyrrolidine-2-carboxylic acid
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2CCc3cc(N4CCN(C)CC4)ncc3C2)C[C@H]1C(=O)O
InChIInChI=1S/C29H44N6O7/c1-18(2)24(31-27(39)42-29(3,4)5)25(36)35-17-21(14-22(35)26(37)38)41-28(40)34-8-7-19-13-23(30-15-20(19)16-34)33-11-9-32(6)10-12-33/h13,15,18,21-22,24H,7-12,14,16-17H2,1-6H3,(H,31,39)(H,37,38)/t21-,22+,24+/m1/s1
InChIKeyLIVVPGDRFSUAAL-GPXNEJASSA-N
XLogP1.93
TPSA144.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]oxypyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S,4S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67276779
CID 23435303
CID 23435303
(2S)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[3-methyl-2-[[(2S)-3-methyl-2-[5-[1-(2-phenylpropan-2-yl)tetrazol-5-yl]pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
CID 59356494
(2S,4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethoxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 143358699
tert-butyl 6-chloro-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 83844719
(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-yl]piperazine-2-carboxylic acid
CID 129460207
[(3R,5S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[4-[4-[4-[2-[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 161483198
(2S)-4-(7-methoxy-2-pyrazol-1-ylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 143643316
[(3R,5S)-1-[(2S)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-3-phenylpropanoyl]amino]-3-methylbutanoyl]-5-[[1-[[(2R)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59519926
(2S)-4-(4-chlorophenyl)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-2-carboxylic acid
CID 59441355
(2S,4R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carboxylic acid
CID 58663929
(2S,4R)-4-[5-(dimethylamino)-1,3-dihydroisoindole-2-carbonyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67544601

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]oxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]oxypyrrolidine-2-carboxylic acid (CID 59440989) is (2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]oxypyrrolidine-2-carboxylic acid is CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N2CCc3cc(N4CCN(C)CC4)ncc3C2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]oxypyrrolidine-2-carboxylic acid?
The InChIKey is LIVVPGDRFSUAAL-GPXNEJASSA-N. The full InChI is InChI=1S/C29H44N6O7/c1-18(2)24(31-27(39)42-29(3,4)5)25(36)35-17-21(14-22(35)26(37)38)41-28(40)34-8-7-19-13-23(30-15-20(19)16-34)33-11-9-32(6)10-12-33/h13,15,18,21-22,24H,7-12,14,16-17H2,1-6H3,(H,31,39)(H,37,38)/t21-,22+,24+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]oxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]oxypyrrolidine-2-carboxylic acid has a molecular weight of 588.71 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[6-(4-methylpiperazin-1-yl)-3,4-dihydro-1H-2,7-naphthyridine-2-carbonyl]oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59440989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).