(3S)-N-[1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

C20H33N5O5S2 — CID 59115430

About (3S)-N-[1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide

(3S)-N-[1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (PubChem CID 59115430) has the molecular formula C20H33N5O5S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is (3S)-N-[1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
• PubChem CID: 59115430
• Molecular Formula: C20H33N5O5S2
• Molecular Weight: 487.65 g/mol
• Exact Mass: 487.19
• IUPAC Name: (3S)-N-[1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide
• SMILES: CCCC(NC(=O)[C@@H]1CC2(CN1C)SCCCS2)C(=O)C(=O)NCC(=O)N[C@@H](C)C(N)=O
• InChI: InChI=1S/C20H33N5O5S2/c1-4-6-13(16(27)19(30)22-10-15(26)23-12(2)17(21)28)24-18(29)14-9-20(11-25(14)3)31-7-5-8-32-20/h12-14H,4-11H2,1-3H3,(H2,21,28)(H,22,30)(H,23,26)(H,24,29)/t12-,13?,14-/m0/s1
• InChIKey: ZDXZMMXARPARFA-HPNRGHHYSA-N
• XLogP: -0.78
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.65
LogP ≤ 5	-0.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The IUPAC name of (3S)-N-[1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide (CID 59115430) is (3S)-N-[1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide.

What is the SMILES notation for (3S)-N-[1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The canonical SMILES for (3S)-N-[1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is CCCC(NC(=O)[C@@H]1CC2(CN1C)SCCCS2)C(=O)C(=O)NCC(=O)N[C@@H](C)C(N)=O.

What is the InChIKey of (3S)-N-[1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

The InChIKey is ZDXZMMXARPARFA-HPNRGHHYSA-N. The full InChI is InChI=1S/C20H33N5O5S2/c1-4-6-13(16(27)19(30)22-10-15(26)23-12(2)17(21)28)24-18(29)14-9-20(11-25(14)3)31-7-5-8-32-20/h12-14H,4-11H2,1-3H3,(H2,21,28)(H,22,30)(H,23,26)(H,24,29)/t12-,13?,14-/m0/s1.

What are the key properties of (3S)-N-[1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide?

(3S)-N-[1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 487.65 g/mol, XLogP of -0.78, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[1-[[2-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]-2-methyl-6,10-dithia-2-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 59115430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).