(5S)-5-[(2,5-dimethylfuran-3-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-[(2,5-dimethylfuran-3-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-[(2,5-dimethylfuran-3-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 167291481) has the molecular formula C31H39N5O7 and a molecular weight of 593.68 g/mol. Its IUPAC name is (5S)-5-[(2,5-dimethylfuran-3-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-[(2,5-dimethylfuran-3-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	167291481
Molecular Formula	C31H39N5O7
Molecular Weight	593.68 g/mol
Exact Mass	593.28
IUPAC Name	(5S)-5-[(2,5-dimethylfuran-3-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)c1cc(C)oc1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)C2C4)c1=O
InChI	InChI=1S/C31H39N5O7/c1-4-32-30(41)25(37)8-7-23(33-28(39)21-10-16(2)43-17(21)3)29(40)34-24-6-5-9-36(31(24)42)15-26(38)35-27-20-12-18-11-19(14-20)22(27)13-18/h5-6,9-10,18-20,22-23,27H,4,7-8,11-15H2,1-3H3,(H,32,41)(H,33,39)(H,34,40)(H,35,38)/t18?,19?,20?,22?,23-,27?/m0/s1
InChIKey	QJSDFVYMPYZVFH-GZYCFWJSSA-N
XLogP	1.83
TPSA	168.61 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	593.68
LogP ≤ 5	1.83
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-[(2,5-dimethylfuran-3-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-[(2,5-dimethylfuran-3-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 167291481) is (5S)-5-[(2,5-dimethylfuran-3-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-[(2,5-dimethylfuran-3-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-[(2,5-dimethylfuran-3-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)c1cc(C)oc1C)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC(C3)C2C4)c1=O.

What is the InChIKey of (5S)-5-[(2,5-dimethylfuran-3-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 QJSDFVYMPYZVFH-GZYCFWJSSA-N. The full InChI is InChI=1S/C31H39N5O7/c1-4-32-30(41)25(37)8-7-23(33-28(39)21-10-16(2)43-17(21)3)29(40)34-24-6-5-9-36(31(24)42)15-26(38)35-27-20-12-18-11-19(14-20)22(27)13-18/h5-6,9-10,18-20,22-23,27H,4,7-8,11-15H2,1-3H3,(H,32,41)(H,33,39)(H,34,40)(H,35,38)/t18?,19?,20?,22?,23-,27?/m0/s1.

What are the key properties of (5S)-5-[(2,5-dimethylfuran-3-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-[(2,5-dimethylfuran-3-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 593.68 g/mol, XLogP of 1.83, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(2,5-dimethylfuran-3-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 167291481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).