(3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-ethyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

About (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-ethyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

(3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-ethyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 58605320) has the molecular formula C27H38N4O5S2 and a molecular weight of 562.76 g/mol. Its IUPAC name is (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-ethyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name	(3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-ethyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
PubChem CID	58605320
Molecular Formula	C27H38N4O5S2
Molecular Weight	562.76 g/mol
Exact Mass	562.23
IUPAC Name	(3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-ethyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
SMILES	CCCC(NC(=O)[C@@H]1CC2(CN1CC)SCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1
InChI	InChI=1S/C27H38N4O5S2/c1-4-10-20(29-25(35)21-15-27(17-31(21)5-2)37-13-9-14-38-27)24(34)26(36)28-16-22(33)30-23(18(3)32)19-11-7-6-8-12-19/h6-8,11-12,20-21,23H,4-5,9-10,13-17H2,1-3H3,(H,28,36)(H,29,35)(H,30,33)/t20?,21-,23+/m0/s1
InChIKey	AKKBQEYKCIDRDK-CBWCPMJDSA-N
XLogP	2.06
TPSA	124.68 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.76
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	3
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 (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-ethyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-ethyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (CID 58605320) is (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-ethyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-ethyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-ethyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is CCCC(NC(=O)[C@@H]1CC2(CN1CC)SCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(C)=O)c1ccccc1.

What is the InChIKey of (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-ethyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is AKKBQEYKCIDRDK-CBWCPMJDSA-N. The full InChI is InChI=1S/C27H38N4O5S2/c1-4-10-20(29-25(35)21-15-27(17-31(21)5-2)37-13-9-14-38-27)24(34)26(36)28-16-22(33)30-23(18(3)32)19-11-7-6-8-12-19/h6-8,11-12,20-21,23H,4-5,9-10,13-17H2,1-3H3,(H,28,36)(H,29,35)(H,30,33)/t20?,21-,23+/m0/s1.

What are the key properties of (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-ethyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

(3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-ethyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 562.76 g/mol, XLogP of 2.06, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[1,2-dioxo-1-[[2-oxo-2-[[(1S)-2-oxo-1-phenylpropyl]amino]ethyl]amino]hexan-3-yl]-2-ethyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 58605320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).