16-amino-10-butan-2-yl-N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]-20-(2-hydroxypropoxy)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carboxamide

C58H80N14O16S2 — CID 163568923

About 16-amino-10-butan-2-yl-N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]-20-(2-hydroxypropoxy)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carboxamide

16-amino-10-butan-2-yl-N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]-20-(2-hydroxypropoxy)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carboxamide (PubChem CID 163568923) has the molecular formula C58H80N14O16S2 and a molecular weight of 1293.49 g/mol. Its IUPAC name is 16-amino-10-butan-2-yl-N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]-20-(2-hydroxypropoxy)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carboxamide.

Molecular Properties

• Compound Name: 16-amino-10-butan-2-yl-N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]-20-(2-hydroxypropoxy)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carboxamide
• PubChem CID: 163568923
• Molecular Formula: C58H80N14O16S2
• Molecular Weight: 1293.49 g/mol
• Exact Mass: 1292.53
• IUPAC Name: 16-amino-10-butan-2-yl-N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]-20-(2-hydroxypropoxy)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carboxamide
• SMILES: CCC(C)C1NC(=O)CNC(=O)C(N)Cc2c([nH]c3cccc(OCC(C)O)c23)SCC(C(=O)NC(CC(=O)NCc2ccc(NC(=O)[C@H](C)NC(=O)C(NC(=O)CCN3C(=O)CC(S)C3=O)C(C)C)cc2)C(=O)N2CC(O)CC2C(N)=O)NC(=O)CNC1=O
• InChI: InChI=1S/C58H80N14O16S2/c1-7-28(4)49-54(84)63-22-44(77)66-38(26-90-56-34(18-35(59)52(82)62-23-45(78)70-49)47-36(68-56)9-8-10-40(47)88-25-29(5)73)53(83)67-37(57(86)72-24-33(74)17-39(72)50(60)80)19-43(76)61-21-31-11-13-32(14-12-31)65-51(81)30(6)64-55(85)48(27(2)3)69-42(75)15-16-71-46(79)20-41(89)58(71)87/h8-14,27-30,33,35,37-39,41,48-49,68,73-74,89H,7,15-26,59H2,1-6H3,(H2,60,80)(H,61,76)(H,62,82)(H,63,84)(H,64,85)(H,65,81)(H,66,77)(H,67,83)(H,69,75)(H,70,78)/t28?,29?,30-,33?,35?,37?,38?,39?,41?,48?,49?/m0/s1
• InChIKey: FXOHMRGUFASDQI-YNEOOWOYSA-N
• XLogP: -3.18
• TPSA: 454.18 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 22
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1293.49
LogP ≤ 5	-3.18
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-amino-10-butan-2-yl-N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]-20-(2-hydroxypropoxy)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carboxamide?

The IUPAC name of 16-amino-10-butan-2-yl-N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]-20-(2-hydroxypropoxy)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carboxamide (CID 163568923) is 16-amino-10-butan-2-yl-N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]-20-(2-hydroxypropoxy)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carboxamide.

What is the SMILES notation for 16-amino-10-butan-2-yl-N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]-20-(2-hydroxypropoxy)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carboxamide?

The canonical SMILES for 16-amino-10-butan-2-yl-N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]-20-(2-hydroxypropoxy)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carboxamide is CCC(C)C1NC(=O)CNC(=O)C(N)Cc2c([nH]c3cccc(OCC(C)O)c23)SCC(C(=O)NC(CC(=O)NCc2ccc(NC(=O)[C@H](C)NC(=O)C(NC(=O)CCN3C(=O)CC(S)C3=O)C(C)C)cc2)C(=O)N2CC(O)CC2C(N)=O)NC(=O)CNC1=O.

What is the InChIKey of 16-amino-10-butan-2-yl-N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]-20-(2-hydroxypropoxy)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carboxamide?

The InChIKey is FXOHMRGUFASDQI-YNEOOWOYSA-N. The full InChI is InChI=1S/C58H80N14O16S2/c1-7-28(4)49-54(84)63-22-44(77)66-38(26-90-56-34(18-35(59)52(82)62-23-45(78)70-49)47-36(68-56)9-8-10-40(47)88-25-29(5)73)53(83)67-37(57(86)72-24-33(74)17-39(72)50(60)80)19-43(76)61-21-31-11-13-32(14-12-31)65-51(81)30(6)64-55(85)48(27(2)3)69-42(75)15-16-71-46(79)20-41(89)58(71)87/h8-14,27-30,33,35,37-39,41,48-49,68,73-74,89H,7,15-26,59H2,1-6H3,(H2,60,80)(H,61,76)(H,62,82)(H,63,84)(H,64,85)(H,65,81)(H,66,77)(H,67,83)(H,69,75)(H,70,78)/t28?,29?,30-,33?,35?,37?,38?,39?,41?,48?,49?/m0/s1.

What are the key properties of 16-amino-10-butan-2-yl-N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]-20-(2-hydroxypropoxy)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carboxamide?

16-amino-10-butan-2-yl-N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]-20-(2-hydroxypropoxy)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carboxamide has a molecular weight of 1293.49 g/mol, XLogP of -3.18, 22 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 16-amino-10-butan-2-yl-N-[1-(2-carbamoyl-4-hydroxypyrrolidin-1-yl)-4-[[4-[[(2S)-2-[[2-[3-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methylamino]-1,4-dioxobutan-2-yl]-20-(2-hydroxypropoxy)-6,9,12,15-tetraoxo-2-thia-5,8,11,14,25-pentazatricyclo[16.7.0.019,24]pentacosa-1(18),19(24),20,22-tetraene-4-carboxamide is sourced from PubChem (CID 163568923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).