(5S)-N-methyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]-5-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]hexanediamide

C29H37N7O6S — CID 167286114

IUPAC(5S)-N-methyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]-5-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]hexanediamide
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1snnc1C(C)C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)C2C4)c1=O
InChIInChI=1S/C29H37N7O6S/c1-14(2)23-25(43-35-34-23)28(41)31-19(6-7-21(37)27(40)30-3)26(39)32-20-5-4-8-36(29(20)42)13-22(38)33-24-17-10-15-9-16(12-17)18(24)11-15/h4-5,8,14-19,24H,6-7,9-13H2,1-3H3,(H,30,40)(H,31,41)(H,32,39)(H,33,38)/t15?,16?,17?,18?,19-,24?/m0/s1
InChIKeyRUGIRAMGDUINHM-DPQZDQFZSA-N
MW611.73 g/mol
LogP1.21
Rot. Bonds12

About (5S)-N-methyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]-5-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]hexanediamide

(5S)-N-methyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]-5-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]hexanediamide (PubChem CID 167286114) has the molecular formula C29H37N7O6S and a molecular weight of 611.73 g/mol. Its IUPAC name is (5S)-N-methyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]-5-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]hexanediamide.

Molecular Properties

Compound Name(5S)-N-methyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]-5-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]hexanediamide
PubChem CID167286114
Molecular FormulaC29H37N7O6S
Molecular Weight611.73 g/mol
Exact Mass611.25
IUPAC Name(5S)-N-methyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]-5-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]hexanediamide
SMILESCNC(=O)C(=O)CC[C@H](NC(=O)c1snnc1C(C)C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)C2C4)c1=O
InChIInChI=1S/C29H37N7O6S/c1-14(2)23-25(43-35-34-23)28(41)31-19(6-7-21(37)27(40)30-3)26(39)32-20-5-4-8-36(29(20)42)13-22(38)33-24-17-10-15-9-16(12-17)18(24)11-15/h4-5,8,14-19,24H,6-7,9-13H2,1-3H3,(H,30,40)(H,31,41)(H,32,39)(H,33,38)/t15?,16?,17?,18?,19-,24?/m0/s1
InChIKeyRUGIRAMGDUINHM-DPQZDQFZSA-N
XLogP1.21
TPSA181.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.73
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5S)-N-methyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]-5-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]hexanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-N-methyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]-5-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]hexanediamide?
The IUPAC name of (5S)-N-methyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]-5-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]hexanediamide (CID 167286114) is (5S)-N-methyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]-5-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]hexanediamide.
What is the SMILES notation for (5S)-N-methyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]-5-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]hexanediamide?
The canonical SMILES for (5S)-N-methyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]-5-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]hexanediamide is CNC(=O)C(=O)CC[C@H](NC(=O)c1snnc1C(C)C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)C2C4)c1=O.
What is the InChIKey of (5S)-N-methyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]-5-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]hexanediamide?
The InChIKey is RUGIRAMGDUINHM-DPQZDQFZSA-N. The full InChI is InChI=1S/C29H37N7O6S/c1-14(2)23-25(43-35-34-23)28(41)31-19(6-7-21(37)27(40)30-3)26(39)32-20-5-4-8-36(29(20)42)13-22(38)33-24-17-10-15-9-16(12-17)18(24)11-15/h4-5,8,14-19,24H,6-7,9-13H2,1-3H3,(H,30,40)(H,31,41)(H,32,39)(H,33,38)/t15?,16?,17?,18?,19-,24?/m0/s1.
What are the key properties of (5S)-N-methyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]-5-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]hexanediamide?
(5S)-N-methyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]-5-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]hexanediamide has a molecular weight of 611.73 g/mol, XLogP of 1.21, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-methyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]-5-[(4-propan-2-ylthiadiazole-5-carbonyl)amino]hexanediamide is sourced from PubChem (CID 167286114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).