tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

C32H49N11O8 — CID 71771478

About tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 71771478) has the molecular formula C32H49N11O8 and a molecular weight of 715.81 g/mol. Its IUPAC name is tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
• PubChem CID: 71771478
• Molecular Formula: C32H49N11O8
• Molecular Weight: 715.81 g/mol
• Exact Mass: 715.38
• IUPAC Name: tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
• SMILES: Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)ccc12
• InChI: InChI=1S/C32H49N11O8/c1-17-15-25(45)50-23-16-18(9-10-19(17)23)40-26(46)20(7-5-13-38-29(34)35)41-27(47)21(8-6-14-39-30(36)37)42-28(48)22(11-12-24(33)44)43-31(49)51-32(2,3)4/h9-10,15-16,20-22H,5-8,11-14H2,1-4H3,(H2,33,44)(H,40,46)(H,41,47)(H,42,48)(H,43,49)(H4,34,35,38)(H4,36,37,39)/t20-,21-,22-/m0/s1
• InChIKey: GWQJHZHFUZJSAA-FKBYEOEOSA-N
• XLogP: -0.72
• TPSA: 327.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.81
LogP ≤ 5	-0.72
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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)-5-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 71771478) is tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate is Cc1cc(=O)oc2cc(NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)OC(C)(C)C)ccc12.

What is the InChIKey of tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?

The InChIKey is GWQJHZHFUZJSAA-FKBYEOEOSA-N. The full InChI is InChI=1S/C32H49N11O8/c1-17-15-25(45)50-23-16-18(9-10-19(17)23)40-26(46)20(7-5-13-38-29(34)35)41-27(47)21(8-6-14-39-30(36)37)42-28(48)22(11-12-24(33)44)43-31(49)51-32(2,3)4/h9-10,15-16,20-22H,5-8,11-14H2,1-4H3,(H2,33,44)(H,40,46)(H,41,47)(H,42,48)(H,43,49)(H4,34,35,38)(H4,36,37,39)/t20-,21-,22-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?

tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 715.81 g/mol, XLogP of -0.72, 18 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-5-amino-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 71771478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).