propan-2-yl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxo-5-propan-2-yloxypentan-2-yl]amino]-5-oxopentanoate

C40H72N14O12S — CID 78116523

About propan-2-yl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxo-5-propan-2-yloxypentan-2-yl]amino]-5-oxopentanoate

propan-2-yl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxo-5-propan-2-yloxypentan-2-yl]amino]-5-oxopentanoate (PubChem CID 78116523) has the molecular formula C40H72N14O12S and a molecular weight of 973.17 g/mol. Its IUPAC name is propan-2-yl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxo-5-propan-2-yloxypentan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: propan-2-yl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxo-5-propan-2-yloxypentan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 78116523
• Molecular Formula: C40H72N14O12S
• Molecular Weight: 973.17 g/mol
• Exact Mass: 972.52
• IUPAC Name: propan-2-yl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxo-5-propan-2-yloxypentan-2-yl]amino]-5-oxopentanoate
• SMILES: CSCCC(NC(=O)C(CCC(=O)OC(C)C)NC(=O)C(CCC(=O)OC(C)C)NC(C)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C40H72N14O12S/c1-21(2)65-31(57)15-12-26(49-23(5)55)35(61)53-28(13-16-32(58)66-22(3)4)37(63)54-29(17-20-67-6)38(64)52-27(11-14-30(41)56)36(62)51-25(10-8-19-48-40(45)46)34(60)50-24(33(42)59)9-7-18-47-39(43)44/h21-22,24-29H,7-20H2,1-6H3,(H2,41,56)(H2,42,59)(H,49,55)(H,50,60)(H,51,62)(H,52,64)(H,53,61)(H,54,63)(H4,43,44,47)(H4,45,46,48)
• InChIKey: IATHXMSNMRJRHS-UHFFFAOYSA-N
• XLogP: -4.01
• TPSA: 442.18 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.17
LogP ≤ 5	-4.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

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 propan-2-yl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxo-5-propan-2-yloxypentan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of propan-2-yl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxo-5-propan-2-yloxypentan-2-yl]amino]-5-oxopentanoate (CID 78116523) is propan-2-yl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxo-5-propan-2-yloxypentan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for propan-2-yl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxo-5-propan-2-yloxypentan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for propan-2-yl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxo-5-propan-2-yloxypentan-2-yl]amino]-5-oxopentanoate is CSCCC(NC(=O)C(CCC(=O)OC(C)C)NC(=O)C(CCC(=O)OC(C)C)NC(C)=O)C(=O)NC(CCC(N)=O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CCCN=C(N)N)C(N)=O.

What is the InChIKey of propan-2-yl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxo-5-propan-2-yloxypentan-2-yl]amino]-5-oxopentanoate?

The InChIKey is IATHXMSNMRJRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72N14O12S/c1-21(2)65-31(57)15-12-26(49-23(5)55)35(61)53-28(13-16-32(58)66-22(3)4)37(63)54-29(17-20-67-6)38(64)52-27(11-14-30(41)56)36(62)51-25(10-8-19-48-40(45)46)34(60)50-24(33(42)59)9-7-18-47-39(43)44/h21-22,24-29H,7-20H2,1-6H3,(H2,41,56)(H2,42,59)(H,49,55)(H,50,60)(H,51,62)(H,52,64)(H,53,61)(H,54,63)(H4,43,44,47)(H4,45,46,48).

What are the key properties of propan-2-yl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxo-5-propan-2-yloxypentan-2-yl]amino]-5-oxopentanoate?

propan-2-yl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxo-5-propan-2-yloxypentan-2-yl]amino]-5-oxopentanoate has a molecular weight of 973.17 g/mol, XLogP of -4.01, 34 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-acetamido-5-[[1-[[1-[[5-amino-1-[[1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1,5-dioxo-5-propan-2-yloxypentan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 78116523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).