tert-butyl N-[(2S)-1-[[(2S)-1-[[2-(N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-nitroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;hydrobromide

C30H50BrN9O8 — CID 91884887

About tert-butyl N-[(2S)-1-[[(2S)-1-[[2-(N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-nitroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;hydrobromide

tert-butyl N-[(2S)-1-[[(2S)-1-[[2-(N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-nitroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;hydrobromide (PubChem CID 91884887) has the molecular formula C30H50BrN9O8 and a molecular weight of 744.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S)-1-[[2-(N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-nitroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;hydrobromide.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[2-(N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-nitroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;hydrobromide
• PubChem CID: 91884887
• Molecular Formula: C30H50BrN9O8
• Molecular Weight: 744.69 g/mol
• Exact Mass: 743.30
• IUPAC Name: tert-butyl N-[(2S)-1-[[(2S)-1-[[2-(N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-nitroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;hydrobromide
• SMILES: Br.CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCC(=O)N(c1ccc([N+](=O)[O-])cc1)[C@@H](CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C30H49N9O8.BrH/c1-17(2)15-21(36-27(43)24(18(3)4)37-29(44)47-30(5,6)7)26(42)35-16-23(40)38(19-10-12-20(13-11-19)39(45)46)22(25(31)41)9-8-14-34-28(32)33;/h10-13,17-18,21-22,24H,8-9,14-16H2,1-7H3,(H2,31,41)(H,35,42)(H,36,43)(H,37,44)(H4,32,33,34);1H/t21-,22-,24-;/m0./s1
• InChIKey: BTUSVKZIAFYKNL-GPRFMRHGSA-N
• XLogP: 1.61
• TPSA: 267.47 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.69
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	6
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[2-(N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-nitroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;hydrobromide?

The IUPAC name of tert-butyl N-[(2S)-1-[[(2S)-1-[[2-(N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-nitroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;hydrobromide (CID 91884887) is tert-butyl N-[(2S)-1-[[(2S)-1-[[2-(N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-nitroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;hydrobromide.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S)-1-[[2-(N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-nitroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;hydrobromide?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S)-1-[[2-(N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-nitroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;hydrobromide is Br.CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)NCC(=O)N(c1ccc([N+](=O)[O-])cc1)[C@@H](CCCN=C(N)N)C(N)=O.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S)-1-[[2-(N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-nitroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;hydrobromide?

The InChIKey is BTUSVKZIAFYKNL-GPRFMRHGSA-N. The full InChI is InChI=1S/C30H49N9O8.BrH/c1-17(2)15-21(36-27(43)24(18(3)4)37-29(44)47-30(5,6)7)26(42)35-16-23(40)38(19-10-12-20(13-11-19)39(45)46)22(25(31)41)9-8-14-34-28(32)33;/h10-13,17-18,21-22,24H,8-9,14-16H2,1-7H3,(H2,31,41)(H,35,42)(H,36,43)(H,37,44)(H4,32,33,34);1H/t21-,22-,24-;/m0./s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(2S)-1-[[2-(N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-nitroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;hydrobromide?

tert-butyl N-[(2S)-1-[[(2S)-1-[[2-(N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-nitroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;hydrobromide has a molecular weight of 744.69 g/mol, XLogP of 1.61, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(2S)-1-[[2-(N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-4-nitroanilino)-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;hydrobromide is sourced from PubChem (CID 91884887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).