tert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate

C43H53N7O8S — CID 171507687

IUPACtert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate
SMILESCOc1cc2c(cc1-c1cncc(OCCCNC(=O)[C@H](N)CCC(=O)OC(C)(C)C)c1)-c1c(c(C(=O)N3CCCN(C(=O)C4CCC4)CC3)nn1-c1cccs1)CO2
InChIInChI=1S/C43H53N7O8S/c1-43(2,3)58-37(51)13-12-33(44)40(52)46-14-7-19-56-29-21-28(24-45-25-29)30-22-31-35(23-34(30)55-4)57-26-32-38(47-50(39(31)32)36-11-6-20-59-36)42(54)49-16-8-15-48(17-18-49)41(53)27-9-5-10-27/h6,11,20-25,27,33H,5,7-10,12-19,26,44H2,1-4H3,(H,46,52)/t33-/m1/s1
InChIKeyUIPMVECREIUUTB-MGBGTMOVSA-N
MW828.00 g/mol
LogP5.37
Rot. Bonds14

About tert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate

tert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate (PubChem CID 171507687) has the molecular formula C43H53N7O8S and a molecular weight of 828.00 g/mol. Its IUPAC name is tert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate
PubChem CID171507687
Molecular FormulaC43H53N7O8S
Molecular Weight828.00 g/mol
Exact Mass827.37
IUPAC Nametert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate
SMILESCOc1cc2c(cc1-c1cncc(OCCCNC(=O)[C@H](N)CCC(=O)OC(C)(C)C)c1)-c1c(c(C(=O)N3CCCN(C(=O)C4CCC4)CC3)nn1-c1cccs1)CO2
InChIInChI=1S/C43H53N7O8S/c1-43(2,3)58-37(51)13-12-33(44)40(52)46-14-7-19-56-29-21-28(24-45-25-29)30-22-31-35(23-34(30)55-4)57-26-32-38(47-50(39(31)32)36-11-6-20-59-36)42(54)49-16-8-15-48(17-18-49)41(53)27-9-5-10-27/h6,11,20-25,27,33H,5,7-10,12-19,26,44H2,1-4H3,(H,46,52)/t33-/m1/s1
InChIKeyUIPMVECREIUUTB-MGBGTMOVSA-N
XLogP5.37
TPSA180.44 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500828.00
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze tert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate with MolForge

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Related Compounds

cyclobutyl-[4-[8-(5-hydroxy-3-pyridinyl)-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl]-1,4-diazepan-1-yl]methanone
CID 171508101
tert-butyl 4-(8-bromo-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 171508265
tert-butyl (4R)-5-[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]phenoxy]propylamino]-4-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethylamino]-5-oxopentanoate
CID 171508175
N-(2,2-dimethylpropyl)-7-methoxy-8-(2-methylpropyl)-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 121363470
N-tert-butyl-7-methoxy-N-methyl-8-pyrimidin-5-yl-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056510
1-(3,5-dichlorophenyl)-7-methoxy-8-[3-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]phenyl]-4H-chromeno[3,4-d]pyrazole-3-carboxylic acid
CID 171507686
(2R)-2-amino-3-[[3-[3-[1-(3,5-dichlorophenyl)-3-(3,3-dimethylmorpholine-4-carbonyl)-7-methoxy-4H-chromeno[3,4-d]pyrazol-8-yl]anilino]-3-oxopropyl]amino]-3-oxopropane-1-sulfonic acid
CID 171507665
N-(2,2-dimethylpropyl)-7-methoxy-8-(1H-pyrazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 87056901
5-[1-(3,5-dichlorophenyl)-7-methoxy-3-(3-oxopiperidine-1-carbonyl)-4,5-dihydrobenzo[g]indazol-8-yl]pyridine-3-carboxamide
CID 170972014
tert-butyl (3S)-4-[8-(5-carbamoyl-3-pyridinyl)-1-(3,5-dichlorophenyl)-7-methoxy-4,5-dihydrobenzo[g]indazole-3-carbonyl]-3-propan-2-ylpiperazine-1-carboxylate
CID 170972091
CID 174012635
CID 174012635
N-(2,2-dimethylpropyl)-7-methoxy-8-(5-methyl-1H-pyrazol-4-yl)-1-thiophen-3-yl-4H-chromeno[3,4-d]pyrazole-3-carboxamide
CID 155249982

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate?
The IUPAC name of tert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate (CID 171507687) is tert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate?
The canonical SMILES for tert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate is COc1cc2c(cc1-c1cncc(OCCCNC(=O)[C@H](N)CCC(=O)OC(C)(C)C)c1)-c1c(c(C(=O)N3CCCN(C(=O)C4CCC4)CC3)nn1-c1cccs1)CO2.
What is the InChIKey of tert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate?
The InChIKey is UIPMVECREIUUTB-MGBGTMOVSA-N. The full InChI is InChI=1S/C43H53N7O8S/c1-43(2,3)58-37(51)13-12-33(44)40(52)46-14-7-19-56-29-21-28(24-45-25-29)30-22-31-35(23-34(30)55-4)57-26-32-38(47-50(39(31)32)36-11-6-20-59-36)42(54)49-16-8-15-48(17-18-49)41(53)27-9-5-10-27/h6,11,20-25,27,33H,5,7-10,12-19,26,44H2,1-4H3,(H,46,52)/t33-/m1/s1.
What are the key properties of tert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate?
tert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate has a molecular weight of 828.00 g/mol, XLogP of 5.37, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-amino-5-[3-[[5-[3-[4-(cyclobutanecarbonyl)-1,4-diazepane-1-carbonyl]-7-methoxy-1-thiophen-2-yl-4H-chromeno[3,4-d]pyrazol-8-yl]-3-pyridinyl]oxy]propylamino]-5-oxopentanoate is sourced from PubChem (CID 171507687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).