(2S)-6-[[amino(nitramido)methylidene]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide

C48H60N8O7 — CID 14861517

About (2S)-6-[[amino(nitramido)methylidene]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide

(2S)-6-[[amino(nitramido)methylidene]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide (PubChem CID 14861517) has the molecular formula C48H60N8O7 and a molecular weight of 861.06 g/mol. Its IUPAC name is (2S)-6-[[amino(nitramido)methylidene]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide.

Molecular Properties

• Compound Name: (2S)-6-[[amino(nitramido)methylidene]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide
• PubChem CID: 14861517
• Molecular Formula: C48H60N8O7
• Molecular Weight: 861.06 g/mol
• Exact Mass: 860.46
• IUPAC Name: (2S)-6-[[amino(nitramido)methylidene]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide
• SMILES: N/C(=N\CC#CC[C@H](NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1)N[N+](=O)[O-]
• InChI: InChI=1S/C48H60N8O7/c49-48(54-56(61)62)51-23-9-8-22-42(47(60)53-43(30-34-12-2-1-3-13-34)44(57)33-45(58)50-24-25-55-26-28-63-29-27-55)52-46(59)39(31-37-18-10-16-35-14-4-6-20-40(35)37)32-38-19-11-17-36-15-5-7-21-41(36)38/h4-7,10-11,14-21,34,39,42-44,57H,1-3,12-13,22-33H2,(H,50,58)(H,52,59)(H,53,60)(H3,49,51,54)/t42-,43-,44-/m0/s1
• InChIKey: ZPBXMSUYVJCYFC-KJFLPAQCSA-N
• XLogP: 4.02
• TPSA: 213.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.06
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[amino(nitramido)methylidene]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide?

The IUPAC name of (2S)-6-[[amino(nitramido)methylidene]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide (CID 14861517) is (2S)-6-[[amino(nitramido)methylidene]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide.

What is the SMILES notation for (2S)-6-[[amino(nitramido)methylidene]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide?

The canonical SMILES for (2S)-6-[[amino(nitramido)methylidene]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide is N/C(=N\CC#CC[C@H](NC(=O)C(Cc1cccc2ccccc12)Cc1cccc2ccccc12)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)NCCN1CCOCC1)N[N+](=O)[O-].

What is the InChIKey of (2S)-6-[[amino(nitramido)methylidene]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide?

The InChIKey is ZPBXMSUYVJCYFC-KJFLPAQCSA-N. The full InChI is InChI=1S/C48H60N8O7/c49-48(54-56(61)62)51-23-9-8-22-42(47(60)53-43(30-34-12-2-1-3-13-34)44(57)33-45(58)50-24-25-55-26-28-63-29-27-55)52-46(59)39(31-37-18-10-16-35-14-4-6-20-40(35)37)32-38-19-11-17-36-15-5-7-21-41(36)38/h4-7,10-11,14-21,34,39,42-44,57H,1-3,12-13,22-33H2,(H,50,58)(H,52,59)(H,53,60)(H3,49,51,54)/t42-,43-,44-/m0/s1.

What are the key properties of (2S)-6-[[amino(nitramido)methylidene]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide?

(2S)-6-[[amino(nitramido)methylidene]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide has a molecular weight of 861.06 g/mol, XLogP of 4.02, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[amino(nitramido)methylidene]amino]-N-[(2S,3S)-1-cyclohexyl-3-hydroxy-5-(2-morpholin-4-ylethylamino)-5-oxopentan-2-yl]-2-[[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]amino]hex-4-ynamide is sourced from PubChem (CID 14861517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).