(2S)-2-acetamido-N-[(3S,14S,17S,20R,23S)-11-(1-aminoethenyl)-17-[3-(diaminomethylideneamino)propyl]-20-[(2-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-3-yl]-5-(diaminomethylideneamino)pentanamide

C50H71FN16O9 — CID 88997410

About (2S)-2-acetamido-N-[(3S,14S,17S,20R,23S)-11-(1-aminoethenyl)-17-[3-(diaminomethylideneamino)propyl]-20-[(2-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-3-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-acetamido-N-[(3S,14S,17S,20R,23S)-11-(1-aminoethenyl)-17-[3-(diaminomethylideneamino)propyl]-20-[(2-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-3-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 88997410) has the molecular formula C50H71FN16O9 and a molecular weight of 1059.22 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(3S,14S,17S,20R,23S)-11-(1-aminoethenyl)-17-[3-(diaminomethylideneamino)propyl]-20-[(2-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-3-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

• Compound Name: (2S)-2-acetamido-N-[(3S,14S,17S,20R,23S)-11-(1-aminoethenyl)-17-[3-(diaminomethylideneamino)propyl]-20-[(2-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-3-yl]-5-(diaminomethylideneamino)pentanamide
• PubChem CID: 88997410
• Molecular Formula: C50H71FN16O9
• Molecular Weight: 1059.22 g/mol
• Exact Mass: 1058.56
• IUPAC Name: (2S)-2-acetamido-N-[(3S,14S,17S,20R,23S)-11-(1-aminoethenyl)-17-[3-(diaminomethylideneamino)propyl]-20-[(2-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-3-yl]-5-(diaminomethylideneamino)pentanamide
• SMILES: C=C(N)C1CCCNC(=O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N2CC(O)C[C@H]2C(=O)N[C@H](Cc2ccccc2F)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1
• InChI: InChI=1S/C50H71FN16O9/c1-27(52)34-14-7-19-57-42(70)18-17-38(64-43(71)36(61-28(2)68)15-8-20-58-49(53)54)48(76)67-26-31(69)24-41(67)47(75)66-39(22-29-10-3-5-12-33(29)51)46(74)63-37(16-9-21-59-50(55)56)44(72)65-40(45(73)62-34)23-30-25-60-35-13-6-4-11-32(30)35/h3-6,10-13,25,31,34,36-41,60,69H,1,7-9,14-24,26,52H2,2H3,(H,57,70)(H,61,68)(H,62,73)(H,63,74)(H,64,71)(H,65,72)(H,66,75)(H4,53,54,58)(H4,55,56,59)/t31?,34?,36-,37-,38-,39+,40-,41-/m0/s1
• InChIKey: ZHLMMPFVMCKXKI-LKYSRGMWSA-N
• XLogP: -2.75
• TPSA: 414.85 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.22
LogP ≤ 5	-2.75
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	12

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)-2-acetamido-N-[(3S,14S,17S,20R,23S)-11-(1-aminoethenyl)-17-[3-(diaminomethylideneamino)propyl]-20-[(2-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-3-yl]-5-(diaminomethylideneamino)pentanamide?

The IUPAC name of (2S)-2-acetamido-N-[(3S,14S,17S,20R,23S)-11-(1-aminoethenyl)-17-[3-(diaminomethylideneamino)propyl]-20-[(2-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-3-yl]-5-(diaminomethylideneamino)pentanamide (CID 88997410) is (2S)-2-acetamido-N-[(3S,14S,17S,20R,23S)-11-(1-aminoethenyl)-17-[3-(diaminomethylideneamino)propyl]-20-[(2-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-3-yl]-5-(diaminomethylideneamino)pentanamide.

What is the SMILES notation for (2S)-2-acetamido-N-[(3S,14S,17S,20R,23S)-11-(1-aminoethenyl)-17-[3-(diaminomethylideneamino)propyl]-20-[(2-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-3-yl]-5-(diaminomethylideneamino)pentanamide?

The canonical SMILES for (2S)-2-acetamido-N-[(3S,14S,17S,20R,23S)-11-(1-aminoethenyl)-17-[3-(diaminomethylideneamino)propyl]-20-[(2-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-3-yl]-5-(diaminomethylideneamino)pentanamide is C=C(N)C1CCCNC(=O)CC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(=O)N2CC(O)C[C@H]2C(=O)N[C@H](Cc2ccccc2F)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1.

What is the InChIKey of (2S)-2-acetamido-N-[(3S,14S,17S,20R,23S)-11-(1-aminoethenyl)-17-[3-(diaminomethylideneamino)propyl]-20-[(2-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-3-yl]-5-(diaminomethylideneamino)pentanamide?

The InChIKey is ZHLMMPFVMCKXKI-LKYSRGMWSA-N. The full InChI is InChI=1S/C50H71FN16O9/c1-27(52)34-14-7-19-57-42(70)18-17-38(64-43(71)36(61-28(2)68)15-8-20-58-49(53)54)48(76)67-26-31(69)24-41(67)47(75)66-39(22-29-10-3-5-12-33(29)51)46(74)63-37(16-9-21-59-50(55)56)44(72)65-40(45(73)62-34)23-30-25-60-35-13-6-4-11-32(30)35/h3-6,10-13,25,31,34,36-41,60,69H,1,7-9,14-24,26,52H2,2H3,(H,57,70)(H,61,68)(H,62,73)(H,63,74)(H,64,71)(H,65,72)(H,66,75)(H4,53,54,58)(H4,55,56,59)/t31?,34?,36-,37-,38-,39+,40-,41-/m0/s1.

What are the key properties of (2S)-2-acetamido-N-[(3S,14S,17S,20R,23S)-11-(1-aminoethenyl)-17-[3-(diaminomethylideneamino)propyl]-20-[(2-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-3-yl]-5-(diaminomethylideneamino)pentanamide?

(2S)-2-acetamido-N-[(3S,14S,17S,20R,23S)-11-(1-aminoethenyl)-17-[3-(diaminomethylideneamino)propyl]-20-[(2-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-3-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 1059.22 g/mol, XLogP of -2.75, 16 rotatable bonds, 14 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-acetamido-N-[(3S,14S,17S,20R,23S)-11-(1-aminoethenyl)-17-[3-(diaminomethylideneamino)propyl]-20-[(2-fluorophenyl)methyl]-25-hydroxy-14-(1H-indol-3-ylmethyl)-2,6,13,16,19,22-hexaoxo-1,7,12,15,18,21-hexazabicyclo[21.3.0]hexacosan-3-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 88997410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).