N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide

C35H45N7O4 — CID 155332927

IUPACN-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide
SMILES[H]/N=C(\[C@@H]1CCCN1C)n1cc(OC2CCC(NC(=O)Nc3cc(C(C)(C)C)cc(NC(C)=O)c3OC)c3ccccc32)cc/c1=N\[H]
InChIInChI=1S/C35H45N7O4/c1-21(43)38-27-18-22(35(2,3)4)19-28(32(27)45-6)40-34(44)39-26-14-15-30(25-11-8-7-10-24(25)26)46-23-13-16-31(36)42(20-23)33(37)29-12-9-17-41(29)5/h7-8,10-11,13,16,18-20,26,29-30,36-37H,9,12,14-15,17H2,1-6H3,(H,38,43)(H2,39,40,44)/b36-31+,37-33+/t26?,29-,30?/m0/s1
InChIKeyDIFHBQKYWRZWJY-QOYPLHMSSA-N
MW627.79 g/mol
LogP5.93
Rot. Bonds7

About N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide

N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide (PubChem CID 155332927) has the molecular formula C35H45N7O4 and a molecular weight of 627.79 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide
PubChem CID155332927
Molecular FormulaC35H45N7O4
Molecular Weight627.79 g/mol
Exact Mass627.35
IUPAC NameN-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide
SMILES[H]/N=C(\[C@@H]1CCCN1C)n1cc(OC2CCC(NC(=O)Nc3cc(C(C)(C)C)cc(NC(C)=O)c3OC)c3ccccc32)cc/c1=N\[H]
InChIInChI=1S/C35H45N7O4/c1-21(43)38-27-18-22(35(2,3)4)19-28(32(27)45-6)40-34(44)39-26-14-15-30(25-11-8-7-10-24(25)26)46-23-13-16-31(36)42(20-23)33(37)29-12-9-17-41(29)5/h7-8,10-11,13,16,18-20,26,29-30,36-37H,9,12,14-15,17H2,1-6H3,(H,38,43)(H2,39,40,44)/b36-31+,37-33+/t26?,29-,30?/m0/s1
InChIKeyDIFHBQKYWRZWJY-QOYPLHMSSA-N
XLogP5.93
TPSA144.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.79
LogP ≤ 55.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide?
The IUPAC name of N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide (CID 155332927) is N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide.
What is the SMILES notation for N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide?
The canonical SMILES for N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide is [H]/N=C(\[C@@H]1CCCN1C)n1cc(OC2CCC(NC(=O)Nc3cc(C(C)(C)C)cc(NC(C)=O)c3OC)c3ccccc32)cc/c1=N\[H].
What is the InChIKey of N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide?
The InChIKey is DIFHBQKYWRZWJY-QOYPLHMSSA-N. The full InChI is InChI=1S/C35H45N7O4/c1-21(43)38-27-18-22(35(2,3)4)19-28(32(27)45-6)40-34(44)39-26-14-15-30(25-11-8-7-10-24(25)26)46-23-13-16-31(36)42(20-23)33(37)29-12-9-17-41(29)5/h7-8,10-11,13,16,18-20,26,29-30,36-37H,9,12,14-15,17H2,1-6H3,(H,38,43)(H2,39,40,44)/b36-31+,37-33+/t26?,29-,30?/m0/s1.
What are the key properties of N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide?
N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide has a molecular weight of 627.79 g/mol, XLogP of 5.93, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-[[4-[[6-imino-1-[(2S)-1-methylpyrrolidine-2-carboximidoyl]-3-pyridinyl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoylamino]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 155332927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).