(2S,3S)-2-acetamido-N-[(2S)-6-amino-1-[4-[1-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-5-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide

C56H84N16O9 — CID 59238214

About (2S,3S)-2-acetamido-N-[(2S)-6-amino-1-[4-[1-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-5-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide

(2S,3S)-2-acetamido-N-[(2S)-6-amino-1-[4-[1-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-5-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide (PubChem CID 59238214) has the molecular formula C56H84N16O9 and a molecular weight of 1125.39 g/mol. Its IUPAC name is (2S,3S)-2-acetamido-N-[(2S)-6-amino-1-[4-[1-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-5-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-2-acetamido-N-[(2S)-6-amino-1-[4-[1-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-5-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide
• PubChem CID: 59238214
• Molecular Formula: C56H84N16O9
• Molecular Weight: 1125.39 g/mol
• Exact Mass: 1124.66
• IUPAC Name: (2S,3S)-2-acetamido-N-[(2S)-6-amino-1-[4-[1-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-5-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCN(c2ccc3c(ccn3CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)NC)c2)CC1
• InChI: InChI=1S/C56H84N16O9/c1-7-35(4)49(64-36(5)73)54(80)66-43(11-8-9-20-57)55(81)71-25-23-70(24-26-71)40-15-18-47-38(29-40)19-22-72(47)32-48(75)65-42(12-10-21-62-56(58)59)51(77)69-46(30-39-31-61-33-63-39)53(79)68-45(28-37-13-16-41(74)17-14-37)52(78)67-44(27-34(2)3)50(76)60-6/h13-19,22,29,31,33-35,42-46,49,74H,7-12,20-21,23-28,30,32,57H2,1-6H3,(H,60,76)(H,61,63)(H,64,73)(H,65,75)(H,66,80)(H,67,78)(H,68,79)(H,69,77)(H4,58,59,62)/t35-,42-,43-,44-,45-,46-,49-/m0/s1
• InChIKey: ZKNOKHZNHCDMBL-HUHNAOQBSA-N
• XLogP: 0.15
• TPSA: 371.51 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.39
LogP ≤ 5	0.15
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

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 (2S,3S)-2-acetamido-N-[(2S)-6-amino-1-[4-[1-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-5-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide?

The IUPAC name of (2S,3S)-2-acetamido-N-[(2S)-6-amino-1-[4-[1-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-5-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide (CID 59238214) is (2S,3S)-2-acetamido-N-[(2S)-6-amino-1-[4-[1-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-5-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-2-acetamido-N-[(2S)-6-amino-1-[4-[1-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-5-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-2-acetamido-N-[(2S)-6-amino-1-[4-[1-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-5-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N1CCN(c2ccc3c(ccn3CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@@H](CC(C)C)C(=O)NC)c2)CC1.

What is the InChIKey of (2S,3S)-2-acetamido-N-[(2S)-6-amino-1-[4-[1-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-5-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide?

The InChIKey is ZKNOKHZNHCDMBL-HUHNAOQBSA-N. The full InChI is InChI=1S/C56H84N16O9/c1-7-35(4)49(64-36(5)73)54(80)66-43(11-8-9-20-57)55(81)71-25-23-70(24-26-71)40-15-18-47-38(29-40)19-22-72(47)32-48(75)65-42(12-10-21-62-56(58)59)51(77)69-46(30-39-31-61-33-63-39)53(79)68-45(28-37-13-16-41(74)17-14-37)52(78)67-44(27-34(2)3)50(76)60-6/h13-19,22,29,31,33-35,42-46,49,74H,7-12,20-21,23-28,30,32,57H2,1-6H3,(H,60,76)(H,61,63)(H,64,73)(H,65,75)(H,66,80)(H,67,78)(H,68,79)(H,69,77)(H4,58,59,62)/t35-,42-,43-,44-,45-,46-,49-/m0/s1.

What are the key properties of (2S,3S)-2-acetamido-N-[(2S)-6-amino-1-[4-[1-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-5-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide?

(2S,3S)-2-acetamido-N-[(2S)-6-amino-1-[4-[1-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-5-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide has a molecular weight of 1125.39 g/mol, XLogP of 0.15, 31 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-acetamido-N-[(2S)-6-amino-1-[4-[1-[2-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-3-(4-hydroxyphenyl)-1-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]indol-5-yl]piperazin-1-yl]-1-oxohexan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 59238214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).