(5S)-5-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide

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

(5S)-5-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide (PubChem CID 167291484) has the molecular formula C30H36BrN5O6S and a molecular weight of 674.62 g/mol. Its IUPAC name is (5S)-5-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide.

Molecular Properties

Compound Name	(5S)-5-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide
PubChem CID	167291484
Molecular Formula	C30H36BrN5O6S
Molecular Weight	674.62 g/mol
Exact Mass	673.16
IUPAC Name	(5S)-5-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide
SMILES	CCNC(=O)C(=O)CC[C@H](NC(=O)c1sc(Br)cc1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)C2C4)c1=O
InChI	InChI=1S/C30H36BrN5O6S/c1-3-32-28(40)22(37)7-6-20(33-29(41)26-15(2)9-23(31)43-26)27(39)34-21-5-4-8-36(30(21)42)14-24(38)35-25-18-11-16-10-17(13-18)19(25)12-16/h4-5,8-9,16-20,25H,3,6-7,10-14H2,1-2H3,(H,32,40)(H,33,41)(H,34,39)(H,35,38)/t16?,17?,18?,19?,20-,25?/m0/s1
InChIKey	NWGSLNYJTHKRAV-KEBNJSOGSA-N
XLogP	2.75
TPSA	155.47 Å²
H-Bond Donors	4
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.62
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide?

The IUPAC name of (5S)-5-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide (CID 167291484) is (5S)-5-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide.

What is the SMILES notation for (5S)-5-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide?

The canonical SMILES for (5S)-5-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide is CCNC(=O)C(=O)CC[C@H](NC(=O)c1sc(Br)cc1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)C2C4)c1=O.

What is the InChIKey of (5S)-5-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide?

The InChIKey is NWGSLNYJTHKRAV-KEBNJSOGSA-N. The full InChI is InChI=1S/C30H36BrN5O6S/c1-3-32-28(40)22(37)7-6-20(33-29(41)26-15(2)9-23(31)43-26)27(39)34-21-5-4-8-36(30(21)42)14-24(38)35-25-18-11-16-10-17(13-18)19(25)12-16/h4-5,8-9,16-20,25H,3,6-7,10-14H2,1-2H3,(H,32,40)(H,33,41)(H,34,39)(H,35,38)/t16?,17?,18?,19?,20-,25?/m0/s1.

What are the key properties of (5S)-5-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide?

(5S)-5-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide has a molecular weight of 674.62 g/mol, XLogP of 2.75, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(5-bromo-3-methylthiophene-2-carbonyl)amino]-N-ethyl-2-oxo-N'-[2-oxo-1-[2-oxo-2-(2-tricyclo[3.3.1.03,7]nonanylamino)ethyl]-3-pyridinyl]hexanediamide is sourced from PubChem (CID 167291484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).