methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate

C46H52N6O7 — CID 152815333

IUPACmethyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(C#Cc2ccc3cc(C4=CN=C([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)[C@@H]5CCCOC5)C4)ccc3c2)C1)C(C)C
InChIInChI=1S/C46H52N6O7/c1-25(2)41(49-45(55)57-3)43(53)51-37-18-32(37)20-39(51)35-15-27(22-47-35)8-7-26-9-10-29-16-30(12-11-28(29)14-26)34-17-36(48-23-34)40-21-33-19-38(33)52(40)44(54)42(50-46(56)58-4)31-6-5-13-59-24-31/h9-12,14,16,22-23,25,31-33,37-42H,5-6,13,15,17-21,24H2,1-4H3,(H,49,55)(H,50,56)/t31-,32-,33-,37-,38-,39+,40+,41+,42+/m1/s1
InChIKeySSGOBHFGVOSOGC-LTPRPUJOSA-N
MW800.96 g/mol
LogP5.62
Rot. Bonds9

About methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate (PubChem CID 152815333) has the molecular formula C46H52N6O7 and a molecular weight of 800.96 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate
PubChem CID152815333
Molecular FormulaC46H52N6O7
Molecular Weight800.96 g/mol
Exact Mass800.39
IUPAC Namemethyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(C#Cc2ccc3cc(C4=CN=C([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)[C@@H]5CCCOC5)C4)ccc3c2)C1)C(C)C
InChIInChI=1S/C46H52N6O7/c1-25(2)41(49-45(55)57-3)43(53)51-37-18-32(37)20-39(51)35-15-27(22-47-35)8-7-26-9-10-29-16-30(12-11-28(29)14-26)34-17-36(48-23-34)40-21-33-19-38(33)52(40)44(54)42(50-46(56)58-4)31-6-5-13-59-24-31/h9-12,14,16,22-23,25,31-33,37-42H,5-6,13,15,17-21,24H2,1-4H3,(H,49,55)(H,50,56)/t31-,32-,33-,37-,38-,39+,40+,41+,42+/m1/s1
InChIKeySSGOBHFGVOSOGC-LTPRPUJOSA-N
XLogP5.62
TPSA151.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.96
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate
CID 58498740
methyl (3S)-3-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate
CID 58498772
methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 58498946
methyl N-[(2S)-1-[(1R,3S,5R)-3-[4-[4-[6-[2-[(1R,3S,5R)-2-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58498963
methyl N-[(1S)-2-[(1R,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate
CID 58501764
methyl N-[(1S)-2-[(1R,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 58501788
methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[4-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]cyclopenta-1,3-dien-1-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate
CID 157104844
methyl N-[(2S)-1-[(1R,3S,5R)-3-[4-[4-[6-[2-[(1R,5R)-2-[2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]naphthalen-2-yl]phenyl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158084198
methyl N-[2-[(2S)-2-[4-[6-[4-[3-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-2,4,5,6-tetrahydropentalen-1-yl]phenyl]naphthalen-2-yl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
CID 159997622

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate (CID 152815333) is methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(C#Cc2ccc3cc(C4=CN=C([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)[C@@H]5CCCOC5)C4)ccc3c2)C1)C(C)C.
What is the InChIKey of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate?
The InChIKey is SSGOBHFGVOSOGC-LTPRPUJOSA-N. The full InChI is InChI=1S/C46H52N6O7/c1-25(2)41(49-45(55)57-3)43(53)51-37-18-32(37)20-39(51)35-15-27(22-47-35)8-7-26-9-10-29-16-30(12-11-28(29)14-26)34-17-36(48-23-34)40-21-33-19-38(33)52(40)44(54)42(50-46(56)58-4)31-6-5-13-59-24-31/h9-12,14,16,22-23,25,31-33,37-42H,5-6,13,15,17-21,24H2,1-4H3,(H,49,55)(H,50,56)/t31-,32-,33-,37-,38-,39+,40+,41+,42+/m1/s1.
What are the key properties of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate?
methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 800.96 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-[(3S)-oxan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 152815333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).