N-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide

C26H42ClN7O4S — CID 139791279

IUPACN-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide
SMILESCC(=O)NCCC1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cc(Cl)cc3c2NCC(C)(C)C3)CC1
InChIInChI=1S/C26H42ClN7O4S/c1-17(35)30-10-6-18-7-11-34(12-8-18)24(36)21(5-4-9-31-25(28)29)33-39(37,38)22-14-20(27)13-19-15-26(2,3)16-32-23(19)22/h13-14,18,21,32-33H,4-12,15-16H2,1-3H3,(H,30,35)(H4,28,29,31)/t21-/m0/s1
InChIKeyCXXKJFWLRHMAAT-NRFANRHFSA-N
MW584.19 g/mol
LogP1.80
Rot. Bonds11

About N-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide

N-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide (PubChem CID 139791279) has the molecular formula C26H42ClN7O4S and a molecular weight of 584.19 g/mol. Its IUPAC name is N-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide
PubChem CID139791279
Molecular FormulaC26H42ClN7O4S
Molecular Weight584.19 g/mol
Exact Mass583.27
IUPAC NameN-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide
SMILESCC(=O)NCCC1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cc(Cl)cc3c2NCC(C)(C)C3)CC1
InChIInChI=1S/C26H42ClN7O4S/c1-17(35)30-10-6-18-7-11-34(12-8-18)24(36)21(5-4-9-31-25(28)29)33-39(37,38)22-14-20(27)13-19-15-26(2,3)16-32-23(19)22/h13-14,18,21,32-33H,4-12,15-16H2,1-3H3,(H,30,35)(H4,28,29,31)/t21-/m0/s1
InChIKeyCXXKJFWLRHMAAT-NRFANRHFSA-N
XLogP1.80
TPSA172.01 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.19
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide?
The IUPAC name of N-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide (CID 139791279) is N-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide.
What is the SMILES notation for N-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide?
The canonical SMILES for N-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide is CC(=O)NCCC1CCN(C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)c2cc(Cl)cc3c2NCC(C)(C)C3)CC1.
What is the InChIKey of N-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide?
The InChIKey is CXXKJFWLRHMAAT-NRFANRHFSA-N. The full InChI is InChI=1S/C26H42ClN7O4S/c1-17(35)30-10-6-18-7-11-34(12-8-18)24(36)21(5-4-9-31-25(28)29)33-39(37,38)22-14-20(27)13-19-15-26(2,3)16-32-23(19)22/h13-14,18,21,32-33H,4-12,15-16H2,1-3H3,(H,30,35)(H4,28,29,31)/t21-/m0/s1.
What are the key properties of N-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide?
N-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide has a molecular weight of 584.19 g/mol, XLogP of 1.80, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(2S)-2-[(6-chloro-3,3-dimethyl-2,4-dihydro-1H-quinolin-8-yl)sulfonylamino]-5-(diaminomethylideneamino)pentanoyl]piperidin-4-yl]ethyl]acetamide is sourced from PubChem (CID 139791279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).