[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

C24H43N5O9 — CID 87565016

IUPAC[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](CCCN)NC(=O)OC(C)(C)C)C(=O)OC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H43N5O9/c1-14(26-16(30)15(12-11-13-25)27-19(32)36-22(2,3)4)17(31)35-18(28-20(33)37-23(5,6)7)29-21(34)38-24(8,9)10/h14-15H,11-13,25H2,1-10H3,(H,26,30)(H,27,32)(H,28,29,33,34)/t14-,15-/m0/s1
InChIKeyJXJDUPHXBGCHGA-GJZGRUSLSA-N
MW545.63 g/mol
LogP2.48
Rot. Bonds7

About [N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate

[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (PubChem CID 87565016) has the molecular formula C24H43N5O9 and a molecular weight of 545.63 g/mol. Its IUPAC name is [N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.

Molecular Properties

Compound Name[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
PubChem CID87565016
Molecular FormulaC24H43N5O9
Molecular Weight545.63 g/mol
Exact Mass545.31
IUPAC Name[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
SMILESC[C@H](NC(=O)[C@H](CCCN)NC(=O)OC(C)(C)C)C(=O)OC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H43N5O9/c1-14(26-16(30)15(12-11-13-25)27-19(32)36-22(2,3)4)17(31)35-18(28-20(33)37-23(5,6)7)29-21(34)38-24(8,9)10/h14-15H,11-13,25H2,1-10H3,(H,26,30)(H,27,32)(H,28,29,33,34)/t14-,15-/m0/s1
InChIKeyJXJDUPHXBGCHGA-GJZGRUSLSA-N
XLogP2.48
TPSA196.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.63
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The IUPAC name of [N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate (CID 87565016) is [N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate.
What is the SMILES notation for [N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The canonical SMILES for [N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is C[C@H](NC(=O)[C@H](CCCN)NC(=O)OC(C)(C)C)C(=O)OC(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of [N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
The InChIKey is JXJDUPHXBGCHGA-GJZGRUSLSA-N. The full InChI is InChI=1S/C24H43N5O9/c1-14(26-16(30)15(12-11-13-25)27-19(32)36-22(2,3)4)17(31)35-18(28-20(33)37-23(5,6)7)29-21(34)38-24(8,9)10/h14-15H,11-13,25H2,1-10H3,(H,26,30)(H,27,32)(H,28,29,33,34)/t14-,15-/m0/s1.
What are the key properties of [N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate?
[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate has a molecular weight of 545.63 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl] (2S)-2-[[(2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate is sourced from PubChem (CID 87565016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).