1-adamantyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate

C47H69N5O7 — CID 58705450

About 1-adamantyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate

1-adamantyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate (PubChem CID 58705450) has the molecular formula C47H69N5O7 and a molecular weight of 816.10 g/mol. Its IUPAC name is 1-adamantyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate.

Molecular Properties

• Compound Name: 1-adamantyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
• PubChem CID: 58705450
• Molecular Formula: C47H69N5O7
• Molecular Weight: 816.10 g/mol
• Exact Mass: 815.52
• IUPAC Name: 1-adamantyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate
• SMILES: C=CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC13CC4CC(CC(C4)C1)C3)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC(=O)OC12CC3CC(CC(C3)C1)C2
• InChI: InChI=1S/C47H69N5O7/c1-4-5-11-35(40(54)42(56)48-13-12-36(53)59-47-23-30-17-31(24-47)19-32(18-30)25-47)49-41(55)39-37-34(45(37,2)3)26-52(39)43(57)38(33-9-7-6-8-10-33)50-44(58)51-46-20-27-14-28(21-46)16-29(15-27)22-46/h4,27-35,37-39H,1,5-26H2,2-3H3,(H,48,56)(H,49,55)(H2,50,51,58)/t27?,28?,29?,30?,31?,32?,34-,35-,37-,38-,39-,46?,47?/m0/s1
• InChIKey: GUGQXBQUVXXTLL-YJOPSURWSA-N
• XLogP: 5.72
• TPSA: 163.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.10
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?

The IUPAC name of 1-adamantyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate (CID 58705450) is 1-adamantyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate.

What is the SMILES notation for 1-adamantyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?

The canonical SMILES for 1-adamantyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate is C=CCC[C@H](NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)NC13CC4CC(CC(C4)C1)C3)C1CCCCC1)C2(C)C)C(=O)C(=O)NCCC(=O)OC12CC3CC(CC(C3)C1)C2.

What is the InChIKey of 1-adamantyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?

The InChIKey is GUGQXBQUVXXTLL-YJOPSURWSA-N. The full InChI is InChI=1S/C47H69N5O7/c1-4-5-11-35(40(54)42(56)48-13-12-36(53)59-47-23-30-17-31(24-47)19-32(18-30)25-47)49-41(55)39-37-34(45(37,2)3)26-52(39)43(57)38(33-9-7-6-8-10-33)50-44(58)51-46-20-27-14-28(21-46)16-29(15-27)22-46/h4,27-35,37-39H,1,5-26H2,2-3H3,(H,48,56)(H,49,55)(H2,50,51,58)/t27?,28?,29?,30?,31?,32?,34-,35-,37-,38-,39-,46?,47?/m0/s1.

What are the key properties of 1-adamantyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate?

1-adamantyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate has a molecular weight of 816.10 g/mol, XLogP of 5.72, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-adamantyl 3-[[(3S)-3-[[(1R,2S,5S)-3-[(2S)-2-(1-adamantylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-2-oxohept-6-enoyl]amino]propanoate is sourced from PubChem (CID 58705450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).