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

C47H71N5O9 — CID 146244735

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

ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclohexyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate (PubChem CID 146244735) has the molecular formula C47H71N5O9 and a molecular weight of 850.11 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclohexyloxy-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-cyclohexyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate
• PubChem CID: 146244735
• Molecular Formula: C47H71N5O9
• Molecular Weight: 850.11 g/mol
• Exact Mass: 849.53
• IUPAC Name: ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclohexyloxy-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)OC1CCCCC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C47H71N5O9/c1-46(2,3)60-40(53)26-25-38(44(57)61-47(4,5)6)52-45(58)51-37(43(56)59-36-16-8-7-9-17-36)18-12-13-27-49-42(55)39(50-41(54)34-23-19-31(30-48)20-24-34)29-32-21-22-33-14-10-11-15-35(33)28-32/h10-11,14-15,21-22,28,31,34,36-39H,7-9,12-13,16-20,23-27,29-30,48H2,1-6H3,(H,49,55)(H,50,54)(H2,51,52,58)/t31?,34?,37-,38-,39?/m0/s1
• InChIKey: VJIIRAVNODSBGL-BFYNBEPFSA-N
• XLogP: 6.29
• TPSA: 204.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.11
LogP ≤ 5	6.29
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-cyclohexyloxy-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-cyclohexyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate (CID 146244735) is ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclohexyloxy-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-cyclohexyloxy-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-cyclohexyloxy-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)OC1CCCCC1)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-cyclohexyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

The InChIKey is VJIIRAVNODSBGL-BFYNBEPFSA-N. The full InChI is InChI=1S/C47H71N5O9/c1-46(2,3)60-40(53)26-25-38(44(57)61-47(4,5)6)52-45(58)51-37(43(56)59-36-16-8-7-9-17-36)18-12-13-27-49-42(55)39(50-41(54)34-23-19-31(30-48)20-24-34)29-32-21-22-33-14-10-11-15-35(33)28-32/h10-11,14-15,21-22,28,31,34,36-39H,7-9,12-13,16-20,23-27,29-30,48H2,1-6H3,(H,49,55)(H,50,54)(H2,51,52,58)/t31?,34?,37-,38-,39?/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-cyclohexyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate?

ditert-butyl (2S)-2-[[(2S)-6-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-cyclohexyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate has a molecular weight of 850.11 g/mol, XLogP of 6.29, 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-cyclohexyloxy-1-oxohexan-2-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 146244735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).