ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate

C51H79N5O9 — CID 166738214

About ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 166738214) has the molecular formula C51H79N5O9 and a molecular weight of 906.22 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 166738214
• Molecular Formula: C51H79N5O9
• Molecular Weight: 906.22 g/mol
• Exact Mass: 905.59
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• SMILES: CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCC(CN)CC1)C(=O)OC1CCCCCCCCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C51H79N5O9/c1-50(2,3)64-44(57)30-29-42(48(61)65-51(4,5)6)56-49(62)55-41(47(60)63-40-20-12-10-8-7-9-11-13-21-40)22-16-17-31-53-46(59)43(54-45(58)38-27-23-35(34-52)24-28-38)33-36-25-26-37-18-14-15-19-39(37)32-36/h14-15,18-19,25-26,32,35,38,40-43H,7-13,16-17,20-24,27-31,33-34,52H2,1-6H3,(H,53,59)(H,54,58)(H2,55,56,62)/t35?,38?,41-,42-,43?/m0/s1
• InChIKey: PWLCLFDHRVXCNJ-UCSXXDAGSA-N
• XLogP: 7.86
• TPSA: 204.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	906.22
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 166738214) is ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCC(CN)CC1)C(=O)OC1CCCCCCCCC1)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is PWLCLFDHRVXCNJ-UCSXXDAGSA-N. The full InChI is InChI=1S/C51H79N5O9/c1-50(2,3)64-44(57)30-29-42(48(61)65-51(4,5)6)56-49(62)55-41(47(60)63-40-20-12-10-8-7-9-11-13-21-40)22-16-17-31-53-46(59)43(54-45(58)38-27-23-35(34-52)24-28-38)33-36-25-26-37-18-14-15-19-39(37)32-36/h14-15,18-19,25-26,32,35,38,40-43H,7-13,16-17,20-24,27-31,33-34,52H2,1-6H3,(H,53,59)(H,54,58)(H2,55,56,62)/t35?,38?,41-,42-,43?/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 906.22 g/mol, XLogP of 7.86, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclodecyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 166738214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).