ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate

C26H48N6O5 — CID 118966081

IUPACditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(CN)nn1)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H48N6O5/c1-24(2,3)20(12-10-11-15-32-17-18(16-27)30-31-32)29-23(35)28-19(22(34)37-26(7,8)9)13-14-21(33)36-25(4,5)6/h17,19-20H,10-16,27H2,1-9H3,(H2,28,29,35)/t19-,20-/m0/s1
InChIKeyCCZPNNPIKDEHFB-PMACEKPBSA-N
MW524.71 g/mol
LogP3.45
Rot. Bonds12

About ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate

ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate (PubChem CID 118966081) has the molecular formula C26H48N6O5 and a molecular weight of 524.71 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate.

Molecular Properties

Compound Nameditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
PubChem CID118966081
Molecular FormulaC26H48N6O5
Molecular Weight524.71 g/mol
Exact Mass524.37
IUPAC Nameditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate
SMILESCC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(CN)nn1)C(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C26H48N6O5/c1-24(2,3)20(12-10-11-15-32-17-18(16-27)30-31-32)29-23(35)28-19(22(34)37-26(7,8)9)13-14-21(33)36-25(4,5)6/h17,19-20H,10-16,27H2,1-9H3,(H2,28,29,35)/t19-,20-/m0/s1
InChIKeyCCZPNNPIKDEHFB-PMACEKPBSA-N
XLogP3.45
TPSA150.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.71
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?
The IUPAC name of ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate (CID 118966081) is ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate.
What is the SMILES notation for ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?
The canonical SMILES for ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate is CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCn1cc(CN)nn1)C(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?
The InChIKey is CCZPNNPIKDEHFB-PMACEKPBSA-N. The full InChI is InChI=1S/C26H48N6O5/c1-24(2,3)20(12-10-11-15-32-17-18(16-27)30-31-32)29-23(35)28-19(22(34)37-26(7,8)9)13-14-21(33)36-25(4,5)6/h17,19-20H,10-16,27H2,1-9H3,(H2,28,29,35)/t19-,20-/m0/s1.
What are the key properties of ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate?
ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate has a molecular weight of 524.71 g/mol, XLogP of 3.45, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (2S)-2-[[(3S)-7-[4-(aminomethyl)triazol-1-yl]-2,2-dimethylheptan-3-yl]carbamoylamino]pentanedioate is sourced from PubChem (CID 118966081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).