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

C19H36N8O6 — CID 54352954

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

tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 54352954) has the molecular formula C19H36N8O6 and a molecular weight of 472.55 g/mol. Its IUPAC name is tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 54352954
• Molecular Formula: C19H36N8O6
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.28
• IUPAC Name: tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](CCCNC(N)=O)C(=O)NCC(=O)N[C@H](C=O)CCCN=C(N)N
• InChI: InChI=1S/C19H36N8O6/c1-19(2,3)33-18(32)27-13(7-5-9-24-17(22)31)15(30)25-10-14(29)26-12(11-28)6-4-8-23-16(20)21/h11-13H,4-10H2,1-3H3,(H,25,30)(H,26,29)(H,27,32)(H4,20,21,23)(H3,22,24,31)/t12-,13+/m0/s1
• InChIKey: UHBLUUDILUMMEA-QWHCGFSZSA-N
• XLogP: -1.82
• TPSA: 233.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
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)-5-(carbamoylamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate (CID 54352954) is tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate.

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

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

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

The InChIKey is UHBLUUDILUMMEA-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H36N8O6/c1-19(2,3)33-18(32)27-13(7-5-9-24-17(22)31)15(30)25-10-14(29)26-12(11-28)6-4-8-23-16(20)21/h11-13H,4-10H2,1-3H3,(H,25,30)(H,26,29)(H,27,32)(H4,20,21,23)(H3,22,24,31)/t12-,13+/m0/s1.

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

tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 472.55 g/mol, XLogP of -1.82, 14 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-5-(carbamoylamino)-1-[[2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 54352954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).