tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

C37H54N12O6 — CID 90675384

About tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (PubChem CID 90675384) has the molecular formula C37H54N12O6 and a molecular weight of 762.92 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
• PubChem CID: 90675384
• Molecular Formula: C37H54N12O6
• Molecular Weight: 762.92 g/mol
• Exact Mass: 762.43
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
• SMILES: COc1ccc(-c2ncc(C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc3ccccc3)[nH]2)cc1
• InChI: InChI=1S/C37H54N12O6/c1-37(2,3)55-36(53)49-28(13-9-19-43-35(40)41)32(51)48-29(20-25-22-44-30(46-25)24-14-16-26(54-4)17-15-24)33(52)47-27(12-8-18-42-34(38)39)31(50)45-21-23-10-6-5-7-11-23/h5-7,10-11,14-17,22,27-29H,8-9,12-13,18-21H2,1-4H3,(H,44,46)(H,45,50)(H,47,52)(H,48,51)(H,49,53)(H4,38,39,42)(H4,40,41,43)/t27-,28-,29-/m0/s1
• InChIKey: WVJDGSCKHWFDPH-AWCRTANDSA-N
• XLogP: 0.91
• TPSA: 292.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.92
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate (CID 90675384) is tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is COc1ccc(-c2ncc(C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc3ccccc3)[nH]2)cc1.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

The InChIKey is WVJDGSCKHWFDPH-AWCRTANDSA-N. The full InChI is InChI=1S/C37H54N12O6/c1-37(2,3)55-36(53)49-28(13-9-19-43-35(40)41)32(51)48-29(20-25-22-44-30(46-25)24-14-16-26(54-4)17-15-24)33(52)47-27(12-8-18-42-34(38)39)31(50)45-21-23-10-6-5-7-11-23/h5-7,10-11,14-17,22,27-29H,8-9,12-13,18-21H2,1-4H3,(H,44,46)(H,45,50)(H,47,52)(H,48,51)(H,49,53)(H4,38,39,42)(H4,40,41,43)/t27-,28-,29-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate has a molecular weight of 762.92 g/mol, XLogP of 0.91, 20 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-[2-(4-methoxyphenyl)-1H-imidazol-5-yl]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 90675384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).