N-[(1S)-2-amino-1-[3-[(2S)-1-amino-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(4-nitrophenyl)ethyl]-5-nitrophenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

C48H54N8O6S2 — CID 143292624

IUPACN-[(1S)-2-amino-1-[3-[(2S)-1-amino-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(4-nitrophenyl)ethyl]-5-nitrophenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CN)c4cc(C(N)[C@@H](NC(=O)c5cc6cc7c(nc6s5)CCC(C(C)(C)C)C7)c5ccc([N+](=O)[O-])cc5)cc([N+](=O)[O-])c4)cc3cc2C1
InChIInChI=1S/C48H54N8O6S2/c1-47(2,3)32-9-13-36-26(18-32)16-30-22-39(63-45(30)52-36)43(57)51-38(24-49)28-15-29(21-35(20-28)56(61)62)41(50)42(25-7-11-34(12-8-25)55(59)60)54-44(58)40-23-31-17-27-19-33(48(4,5)6)10-14-37(27)53-46(31)64-40/h7-8,11-12,15-17,20-23,32-33,38,41-42H,9-10,13-14,18-19,24,49-50H2,1-6H3,(H,51,57)(H,54,58)/t32?,33?,38-,41?,42+/m1/s1
InChIKeyNNTJXEQSXRTNQD-XDNHAULUSA-N
MW903.14 g/mol
LogP9.63
Rot. Bonds11

About N-[(1S)-2-amino-1-[3-[(2S)-1-amino-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(4-nitrophenyl)ethyl]-5-nitrophenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide

N-[(1S)-2-amino-1-[3-[(2S)-1-amino-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(4-nitrophenyl)ethyl]-5-nitrophenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (PubChem CID 143292624) has the molecular formula C48H54N8O6S2 and a molecular weight of 903.14 g/mol. Its IUPAC name is N-[(1S)-2-amino-1-[3-[(2S)-1-amino-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(4-nitrophenyl)ethyl]-5-nitrophenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-amino-1-[3-[(2S)-1-amino-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(4-nitrophenyl)ethyl]-5-nitrophenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
PubChem CID143292624
Molecular FormulaC48H54N8O6S2
Molecular Weight903.14 g/mol
Exact Mass902.36
IUPAC NameN-[(1S)-2-amino-1-[3-[(2S)-1-amino-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(4-nitrophenyl)ethyl]-5-nitrophenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide
SMILESCC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CN)c4cc(C(N)[C@@H](NC(=O)c5cc6cc7c(nc6s5)CCC(C(C)(C)C)C7)c5ccc([N+](=O)[O-])cc5)cc([N+](=O)[O-])c4)cc3cc2C1
InChIInChI=1S/C48H54N8O6S2/c1-47(2,3)32-9-13-36-26(18-32)16-30-22-39(63-45(30)52-36)43(57)51-38(24-49)28-15-29(21-35(20-28)56(61)62)41(50)42(25-7-11-34(12-8-25)55(59)60)54-44(58)40-23-31-17-27-19-33(48(4,5)6)10-14-37(27)53-46(31)64-40/h7-8,11-12,15-17,20-23,32-33,38,41-42H,9-10,13-14,18-19,24,49-50H2,1-6H3,(H,51,57)(H,54,58)/t32?,33?,38-,41?,42+/m1/s1
InChIKeyNNTJXEQSXRTNQD-XDNHAULUSA-N
XLogP9.63
TPSA222.30 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.14
LogP ≤ 59.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(1S)-2-amino-1-[3-[(2S)-1-amino-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(4-nitrophenyl)ethyl]-5-nitrophenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-amino-1-[3-[(2S)-1-amino-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(4-nitrophenyl)ethyl]-5-nitrophenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The IUPAC name of N-[(1S)-2-amino-1-[3-[(2S)-1-amino-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(4-nitrophenyl)ethyl]-5-nitrophenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide (CID 143292624) is N-[(1S)-2-amino-1-[3-[(2S)-1-amino-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(4-nitrophenyl)ethyl]-5-nitrophenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide.
What is the SMILES notation for N-[(1S)-2-amino-1-[3-[(2S)-1-amino-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(4-nitrophenyl)ethyl]-5-nitrophenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The canonical SMILES for N-[(1S)-2-amino-1-[3-[(2S)-1-amino-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(4-nitrophenyl)ethyl]-5-nitrophenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is CC(C)(C)C1CCc2nc3sc(C(=O)N[C@H](CN)c4cc(C(N)[C@@H](NC(=O)c5cc6cc7c(nc6s5)CCC(C(C)(C)C)C7)c5ccc([N+](=O)[O-])cc5)cc([N+](=O)[O-])c4)cc3cc2C1.
What is the InChIKey of N-[(1S)-2-amino-1-[3-[(2S)-1-amino-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(4-nitrophenyl)ethyl]-5-nitrophenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
The InChIKey is NNTJXEQSXRTNQD-XDNHAULUSA-N. The full InChI is InChI=1S/C48H54N8O6S2/c1-47(2,3)32-9-13-36-26(18-32)16-30-22-39(63-45(30)52-36)43(57)51-38(24-49)28-15-29(21-35(20-28)56(61)62)41(50)42(25-7-11-34(12-8-25)55(59)60)54-44(58)40-23-31-17-27-19-33(48(4,5)6)10-14-37(27)53-46(31)64-40/h7-8,11-12,15-17,20-23,32-33,38,41-42H,9-10,13-14,18-19,24,49-50H2,1-6H3,(H,51,57)(H,54,58)/t32?,33?,38-,41?,42+/m1/s1.
What are the key properties of N-[(1S)-2-amino-1-[3-[(2S)-1-amino-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(4-nitrophenyl)ethyl]-5-nitrophenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide?
N-[(1S)-2-amino-1-[3-[(2S)-1-amino-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(4-nitrophenyl)ethyl]-5-nitrophenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide has a molecular weight of 903.14 g/mol, XLogP of 9.63, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-amino-1-[3-[(2S)-1-amino-2-[(6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carbonyl)amino]-2-(4-nitrophenyl)ethyl]-5-nitrophenyl]ethyl]-6-tert-butyl-5,6,7,8-tetrahydrothieno[2,3-b]quinoline-2-carboxamide is sourced from PubChem (CID 143292624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).