N-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide

C34H38N8O6S2 — CID 90111733

IUPACN-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide
SMILESCC(=O)N[C@@H](CCCNC(=O)c1ccnc2c(SSc3cccc4c(N(C=O)CCC[C@H](NC(C)=O)C(N)=O)ccnc34)cccc12)C(N)=O
InChIInChI=1S/C34H38N8O6S2/c1-20(44)40-25(32(35)46)9-5-15-39-34(48)23-13-16-37-30-22(23)7-3-11-28(30)49-50-29-12-4-8-24-27(14-17-38-31(24)29)42(19-43)18-6-10-26(33(36)47)41-21(2)45/h3-4,7-8,11-14,16-17,19,25-26H,5-6,9-10,15,18H2,1-2H3,(H2,35,46)(H2,36,47)(H,39,48)(H,40,44)(H,41,45)/t25-,26-/m0/s1
InChIKeyPFOGKHBOQGEGIA-UIOOFZCWSA-N
MW718.86 g/mol
LogP2.82
Rot. Bonds18

About N-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide

N-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide (PubChem CID 90111733) has the molecular formula C34H38N8O6S2 and a molecular weight of 718.86 g/mol. Its IUPAC name is N-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide
PubChem CID90111733
Molecular FormulaC34H38N8O6S2
Molecular Weight718.86 g/mol
Exact Mass718.24
IUPAC NameN-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide
SMILESCC(=O)N[C@@H](CCCNC(=O)c1ccnc2c(SSc3cccc4c(N(C=O)CCC[C@H](NC(C)=O)C(N)=O)ccnc34)cccc12)C(N)=O
InChIInChI=1S/C34H38N8O6S2/c1-20(44)40-25(32(35)46)9-5-15-39-34(48)23-13-16-37-30-22(23)7-3-11-28(30)49-50-29-12-4-8-24-27(14-17-38-31(24)29)42(19-43)18-6-10-26(33(36)47)41-21(2)45/h3-4,7-8,11-14,16-17,19,25-26H,5-6,9-10,15,18H2,1-2H3,(H2,35,46)(H2,36,47)(H,39,48)(H,40,44)(H,41,45)/t25-,26-/m0/s1
InChIKeyPFOGKHBOQGEGIA-UIOOFZCWSA-N
XLogP2.82
TPSA219.57 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.86
LogP ≤ 52.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide?
The IUPAC name of N-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide (CID 90111733) is N-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide?
The canonical SMILES for N-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide is CC(=O)N[C@@H](CCCNC(=O)c1ccnc2c(SSc3cccc4c(N(C=O)CCC[C@H](NC(C)=O)C(N)=O)ccnc34)cccc12)C(N)=O.
What is the InChIKey of N-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide?
The InChIKey is PFOGKHBOQGEGIA-UIOOFZCWSA-N. The full InChI is InChI=1S/C34H38N8O6S2/c1-20(44)40-25(32(35)46)9-5-15-39-34(48)23-13-16-37-30-22(23)7-3-11-28(30)49-50-29-12-4-8-24-27(14-17-38-31(24)29)42(19-43)18-6-10-26(33(36)47)41-21(2)45/h3-4,7-8,11-14,16-17,19,25-26H,5-6,9-10,15,18H2,1-2H3,(H2,35,46)(H2,36,47)(H,39,48)(H,40,44)(H,41,45)/t25-,26-/m0/s1.
What are the key properties of N-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide?
N-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide has a molecular weight of 718.86 g/mol, XLogP of 2.82, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-acetamido-5-amino-5-oxopentyl]-8-[[4-[[(4S)-4-acetamido-5-amino-5-oxopentyl]-formylamino]quinolin-8-yl]disulfanyl]quinoline-4-carboxamide is sourced from PubChem (CID 90111733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).