N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide

C36H42N8O6S2 — CID 90112937

IUPACN-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide
SMILESCC(=O)N[C@@H](CCCCNC(=O)c1ccnc2c(SSc3cccc4c(C(=O)NCCCC[C@@H](NC(C)=O)C(N)=O)ccnc34)cccc12)C(N)=O
InChIInChI=1S/C36H42N8O6S2/c1-21(45)43-27(33(37)47)11-3-5-17-41-35(49)25-15-19-39-31-23(25)9-7-13-29(31)51-52-30-14-8-10-24-26(16-20-40-32(24)30)36(50)42-18-6-4-12-28(34(38)48)44-22(2)46/h7-10,13-16,19-20,27-28H,3-6,11-12,17-18H2,1-2H3,(H2,37,47)(H2,38,48)(H,41,49)(H,42,50)(H,43,45)(H,44,46)/t27-,28+
InChIKeyNUZASZAVIHFDQP-HNRBIFIRSA-N
MW746.92 g/mol
LogP3.36
Rot. Bonds19

About N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide

N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide (PubChem CID 90112937) has the molecular formula C36H42N8O6S2 and a molecular weight of 746.92 g/mol. Its IUPAC name is N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide
PubChem CID90112937
Molecular FormulaC36H42N8O6S2
Molecular Weight746.92 g/mol
Exact Mass746.27
IUPAC NameN-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide
SMILESCC(=O)N[C@@H](CCCCNC(=O)c1ccnc2c(SSc3cccc4c(C(=O)NCCCC[C@@H](NC(C)=O)C(N)=O)ccnc34)cccc12)C(N)=O
InChIInChI=1S/C36H42N8O6S2/c1-21(45)43-27(33(37)47)11-3-5-17-41-35(49)25-15-19-39-31-23(25)9-7-13-29(31)51-52-30-14-8-10-24-26(16-20-40-32(24)30)36(50)42-18-6-4-12-28(34(38)48)44-22(2)46/h7-10,13-16,19-20,27-28H,3-6,11-12,17-18H2,1-2H3,(H2,37,47)(H2,38,48)(H,41,49)(H,42,50)(H,43,45)(H,44,46)/t27-,28+
InChIKeyNUZASZAVIHFDQP-HNRBIFIRSA-N
XLogP3.36
TPSA228.36 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.92
LogP ≤ 53.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide?
The IUPAC name of N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide (CID 90112937) is N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide?
The canonical SMILES for N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide is CC(=O)N[C@@H](CCCCNC(=O)c1ccnc2c(SSc3cccc4c(C(=O)NCCCC[C@@H](NC(C)=O)C(N)=O)ccnc34)cccc12)C(N)=O.
What is the InChIKey of N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide?
The InChIKey is NUZASZAVIHFDQP-HNRBIFIRSA-N. The full InChI is InChI=1S/C36H42N8O6S2/c1-21(45)43-27(33(37)47)11-3-5-17-41-35(49)25-15-19-39-31-23(25)9-7-13-29(31)51-52-30-14-8-10-24-26(16-20-40-32(24)30)36(50)42-18-6-4-12-28(34(38)48)44-22(2)46/h7-10,13-16,19-20,27-28H,3-6,11-12,17-18H2,1-2H3,(H2,37,47)(H2,38,48)(H,41,49)(H,42,50)(H,43,45)(H,44,46)/t27-,28+.
What are the key properties of N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide?
N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide has a molecular weight of 746.92 g/mol, XLogP of 3.36, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-acetamido-6-amino-6-oxohexyl]-8-[[4-[[(5R)-5-acetamido-6-amino-6-oxohexyl]carbamoyl]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide is sourced from PubChem (CID 90112937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).