(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]hexanamide

C19H40N8O3S2 — CID 101197561

About (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]hexanamide

(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]hexanamide (PubChem CID 101197561) has the molecular formula C19H40N8O3S2 and a molecular weight of 492.72 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]hexanamide
• PubChem CID: 101197561
• Molecular Formula: C19H40N8O3S2
• Molecular Weight: 492.72 g/mol
• Exact Mass: 492.27
• IUPAC Name: (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]hexanamide
• SMILES: CC(C)(C)SSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C19H40N8O3S2/c1-19(2,3)32-31-11-14(27-16(29)12(21)7-4-5-9-20)17(30)26-13(15(22)28)8-6-10-25-18(23)24/h12-14H,4-11,20-21H2,1-3H3,(H2,22,28)(H,26,30)(H,27,29)(H4,23,24,25)/t12-,13-,14-/m0/s1
• InChIKey: CDQMINSOKJCXKY-IHRRRGAJSA-N
• XLogP: -0.87
• TPSA: 217.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.72
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]hexanamide?

The IUPAC name of (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]hexanamide (CID 101197561) is (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]hexanamide.

What is the SMILES notation for (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]hexanamide?

The canonical SMILES for (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]hexanamide is CC(C)(C)SSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]hexanamide?

The InChIKey is CDQMINSOKJCXKY-IHRRRGAJSA-N. The full InChI is InChI=1S/C19H40N8O3S2/c1-19(2,3)32-31-11-14(27-16(29)12(21)7-4-5-9-20)17(30)26-13(15(22)28)8-6-10-25-18(23)24/h12-14H,4-11,20-21H2,1-3H3,(H2,22,28)(H,26,30)(H,27,29)(H4,23,24,25)/t12-,13-,14-/m0/s1.

What are the key properties of (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]hexanamide?

(2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]hexanamide has a molecular weight of 492.72 g/mol, XLogP of -0.87, 16 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(tert-butyldisulfanyl)-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 101197561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).