methyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C51H60N4O10 — CID 158000121

IUPACmethyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc2cc(C#C[C@H]3C[C@@H]3CO)ccc2c1)C(C)(C)N.COC(=O)[C@@H](NC(=O)c1ccc2cc(C#C[C@H]3C[C@@H]3CO)ccc2c1)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H34N2O6.C23H26N2O4/c1-27(2,3)36-26(34)30-28(4,5)23(25(33)35-6)29-24(32)21-12-11-18-13-17(7-9-19(18)14-21)8-10-20-15-22(20)16-31;1-23(2,24)20(22(28)29-3)25-21(27)18-9-8-15-10-14(4-6-16(15)11-18)5-7-17-12-19(17)13-26/h7,9,11-14,20,22-23,31H,15-16H2,1-6H3,(H,29,32)(H,30,34);4,6,8-11,17,19-20,26H,12-13,24H2,1-3H3,(H,25,27)/t20-,22+,23+;17-,19+,20+/m00/s1
InChIKeyFDQADEXIOOYLIN-XNASQJJOSA-N
MW889.06 g/mol
LogP5.22
Rot. Bonds11

About methyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 158000121) has the molecular formula C51H60N4O10 and a molecular weight of 889.06 g/mol. Its IUPAC name is methyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID158000121
Molecular FormulaC51H60N4O10
Molecular Weight889.06 g/mol
Exact Mass888.43
IUPAC Namemethyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)[C@@H](NC(=O)c1ccc2cc(C#C[C@H]3C[C@@H]3CO)ccc2c1)C(C)(C)N.COC(=O)[C@@H](NC(=O)c1ccc2cc(C#C[C@H]3C[C@@H]3CO)ccc2c1)C(C)(C)NC(=O)OC(C)(C)C
InChIInChI=1S/C28H34N2O6.C23H26N2O4/c1-27(2,3)36-26(34)30-28(4,5)23(25(33)35-6)29-24(32)21-12-11-18-13-17(7-9-19(18)14-21)8-10-20-15-22(20)16-31;1-23(2,24)20(22(28)29-3)25-21(27)18-9-8-15-10-14(4-6-16(15)11-18)5-7-17-12-19(17)13-26/h7,9,11-14,20,22-23,31H,15-16H2,1-6H3,(H,29,32)(H,30,34);4,6,8-11,17,19-20,26H,12-13,24H2,1-3H3,(H,25,27)/t20-,22+,23+;17-,19+,20+/m00/s1
InChIKeyFDQADEXIOOYLIN-XNASQJJOSA-N
XLogP5.22
TPSA215.61 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500889.06
LogP ≤ 55.22
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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Related Compounds

methyl (2S)-3-amino-2-[[6-[2-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate
CID 118659618
methyl (2S)-2-[[4-[4-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70983165
methyl (2S)-3-amino-2-[[4-[2-[(1S,2R)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]ethynyl]benzoyl]amino]-3-methylbutanoate
CID 118180273
methyl (2S)-2-[[4-[4-[(1R,2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118180350
methyl 3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-(4,4,4-trihydroxybut-2-ynoxy)benzoyl]amino]butanoate
CID 91172044
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(2R)-2-(1,2-dihydroxyethyl)cyclopropyl]buta-1,3-diynyl]benzamide;methyl (2S)-2-[[4-[4-[(2R)-2-(1,2-dihydroxyethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-2-[[4-[4-[(2S)-2-ethenylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-2-[[4-[4-[(2R)-2-formylcyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methyl (2S)-2-[[4-[4-[(2R)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate;methylidene(triphenyl)-λ5-phosphane;nitrosomethane;tetraoxoosmium
CID 159909013
methyl (2S)-3-amino-2-[[4-[4-[(2S)-3-hydroxy-2-(hydroxymethyl)cyclobutyl]buta-1,3-diynyl]benzoyl]amino]-3-methylbutanoate
CID 118177941
methyl (2S)-3-methyl-2-[[4-[(E)-5-methylhept-3-en-1-ynyl]benzoyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 118177981
methyl (2S)-3-amino-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]amino]-3-methylbutanoate
CID 118177902
methyl 2-[[4-[(E)-7-hydroxyhept-2-en-4-ynoxy]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 143958960
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[(E)-4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]but-1-en-3-ynyl]benzamide
CID 71465935
methyl 2-[[4-[4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]benzoyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 70868572

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 158000121) is methyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)[C@@H](NC(=O)c1ccc2cc(C#C[C@H]3C[C@@H]3CO)ccc2c1)C(C)(C)N.COC(=O)[C@@H](NC(=O)c1ccc2cc(C#C[C@H]3C[C@@H]3CO)ccc2c1)C(C)(C)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is FDQADEXIOOYLIN-XNASQJJOSA-N. The full InChI is InChI=1S/C28H34N2O6.C23H26N2O4/c1-27(2,3)36-26(34)30-28(4,5)23(25(33)35-6)29-24(32)21-12-11-18-13-17(7-9-19(18)14-21)8-10-20-15-22(20)16-31;1-23(2,24)20(22(28)29-3)25-21(27)18-9-8-15-10-14(4-6-16(15)11-18)5-7-17-12-19(17)13-26/h7,9,11-14,20,22-23,31H,15-16H2,1-6H3,(H,29,32)(H,30,34);4,6,8-11,17,19-20,26H,12-13,24H2,1-3H3,(H,25,27)/t20-,22+,23+;17-,19+,20+/m00/s1.
What are the key properties of methyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 889.06 g/mol, XLogP of 5.22, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-amino-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methylbutanoate;methyl (2S)-2-[[6-[2-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]ethynyl]naphthalene-2-carbonyl]amino]-3-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 158000121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).