tert-butyl N-[(2R)-6-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamate

C20H39N9O5 — CID 54555233

About tert-butyl N-[(2R)-6-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2R)-6-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamate (PubChem CID 54555233) has the molecular formula C20H39N9O5 and a molecular weight of 485.59 g/mol. Its IUPAC name is tert-butyl N-[(2R)-6-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-6-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 54555233
• Molecular Formula: C20H39N9O5
• Molecular Weight: 485.59 g/mol
• Exact Mass: 485.31
• IUPAC Name: tert-butyl N-[(2R)-6-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N
• InChI: InChI=1S/C20H39N9O5/c1-20(2,3)34-19(33)29-14(8-4-5-9-25-17(21)22)16(32)27-11-15(31)28-13(12-30)7-6-10-26-18(23)24/h12-14H,4-11H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)(H4,21,22,25)(H4,23,24,26)/t13-,14+/m0/s1
• InChIKey: ZMSBQLFYYSYXGD-UONOGXRCSA-N
• XLogP: -1.82
• TPSA: 242.40 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.59
LogP ≤ 5	-1.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[(2R)-6-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-6-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamate (CID 54555233) is tert-butyl N-[(2R)-6-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-6-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-6-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CCCCN=C(N)N)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N.

What is the InChIKey of tert-butyl N-[(2R)-6-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamate?

The InChIKey is ZMSBQLFYYSYXGD-UONOGXRCSA-N. The full InChI is InChI=1S/C20H39N9O5/c1-20(2,3)34-19(33)29-14(8-4-5-9-25-17(21)22)16(32)27-11-15(31)28-13(12-30)7-6-10-26-18(23)24/h12-14H,4-11H2,1-3H3,(H,27,32)(H,28,31)(H,29,33)(H4,21,22,25)(H4,23,24,26)/t13-,14+/m0/s1.

What are the key properties of tert-butyl N-[(2R)-6-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamate?

tert-butyl N-[(2R)-6-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamate has a molecular weight of 485.59 g/mol, XLogP of -1.82, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-6-(diaminomethylideneamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 54555233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).