(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(E,2S,8R,11R)-11-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-14-[(N'-methylcarbamimidoyl)amino]-8-(2-methylpropyl)-3,9-dioxotetradec-6-en-2-yl]carbamoyl]-1-(carbamoylamino)-6-hydroxy-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C63H92N12O13 — CID 58177834

About (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(E,2S,8R,11R)-11-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-14-[(N'-methylcarbamimidoyl)amino]-8-(2-methylpropyl)-3,9-dioxotetradec-6-en-2-yl]carbamoyl]-1-(carbamoylamino)-6-hydroxy-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(E,2S,8R,11R)-11-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-14-[(N'-methylcarbamimidoyl)amino]-8-(2-methylpropyl)-3,9-dioxotetradec-6-en-2-yl]carbamoyl]-1-(carbamoylamino)-6-hydroxy-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 58177834) has the molecular formula C63H92N12O13 and a molecular weight of 1225.50 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(E,2S,8R,11R)-11-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-14-[(N'-methylcarbamimidoyl)amino]-8-(2-methylpropyl)-3,9-dioxotetradec-6-en-2-yl]carbamoyl]-1-(carbamoylamino)-6-hydroxy-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(E,2S,8R,11R)-11-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-14-[(N'-methylcarbamimidoyl)amino]-8-(2-methylpropyl)-3,9-dioxotetradec-6-en-2-yl]carbamoyl]-1-(carbamoylamino)-6-hydroxy-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 58177834
• Molecular Formula: C63H92N12O13
• Molecular Weight: 1225.50 g/mol
• Exact Mass: 1224.69
• IUPAC Name: (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(E,2S,8R,11R)-11-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-14-[(N'-methylcarbamimidoyl)amino]-8-(2-methylpropyl)-3,9-dioxotetradec-6-en-2-yl]carbamoyl]-1-(carbamoylamino)-6-hydroxy-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: C/N=C(\N)NCCC[C@H](CC(=O)C(/C=C/CCC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)[C@H](CNC(N)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C63H92N12O13/c1-36(2)26-41(55(81)30-42(17-13-25-68-62(65)67-5)58(84)73-50(57(64)83)29-43-33-69-48-19-11-10-18-46(43)48)16-9-12-20-54(80)49(27-39-14-7-6-8-15-39)72-59(85)47(37(3)76)32-56(82)52(34-70-63(66)88)74-60(86)53-31-45(79)35-75(53)61(87)51(71-38(4)77)28-40-21-23-44(78)24-22-40/h9-11,16,18-19,21-24,33,36-37,39,41-42,45,47,49-53,69,76,78-79H,6-8,12-15,17,20,25-32,34-35H2,1-5H3,(H2,64,83)(H,71,77)(H,72,85)(H,73,84)(H,74,86)(H3,65,67,68)(H3,66,70,88)/b16-9+/t37-,41?,42-,45-,47+,49+,50+,51-,52+,53+/m1/s1
• InChIKey: JZGDWLIWJDQHOJ-LKGYNHRISA-N
• XLogP: 2.12
• TPSA: 413.02 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 35
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1225.50
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	13
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(E,2S,8R,11R)-11-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-14-[(N'-methylcarbamimidoyl)amino]-8-(2-methylpropyl)-3,9-dioxotetradec-6-en-2-yl]carbamoyl]-1-(carbamoylamino)-6-hydroxy-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(E,2S,8R,11R)-11-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-14-[(N'-methylcarbamimidoyl)amino]-8-(2-methylpropyl)-3,9-dioxotetradec-6-en-2-yl]carbamoyl]-1-(carbamoylamino)-6-hydroxy-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 58177834) is (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(E,2S,8R,11R)-11-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-14-[(N'-methylcarbamimidoyl)amino]-8-(2-methylpropyl)-3,9-dioxotetradec-6-en-2-yl]carbamoyl]-1-(carbamoylamino)-6-hydroxy-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(E,2S,8R,11R)-11-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-14-[(N'-methylcarbamimidoyl)amino]-8-(2-methylpropyl)-3,9-dioxotetradec-6-en-2-yl]carbamoyl]-1-(carbamoylamino)-6-hydroxy-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(E,2S,8R,11R)-11-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-14-[(N'-methylcarbamimidoyl)amino]-8-(2-methylpropyl)-3,9-dioxotetradec-6-en-2-yl]carbamoyl]-1-(carbamoylamino)-6-hydroxy-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is C/N=C(\N)NCCC[C@H](CC(=O)C(/C=C/CCC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](CC(=O)[C@H](CNC(N)=O)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.

What is the InChIKey of (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(E,2S,8R,11R)-11-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-14-[(N'-methylcarbamimidoyl)amino]-8-(2-methylpropyl)-3,9-dioxotetradec-6-en-2-yl]carbamoyl]-1-(carbamoylamino)-6-hydroxy-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is JZGDWLIWJDQHOJ-LKGYNHRISA-N. The full InChI is InChI=1S/C63H92N12O13/c1-36(2)26-41(55(81)30-42(17-13-25-68-62(65)67-5)58(84)73-50(57(64)83)29-43-33-69-48-19-11-10-18-46(43)48)16-9-12-20-54(80)49(27-39-14-7-6-8-15-39)72-59(85)47(37(3)76)32-56(82)52(34-70-63(66)88)74-60(86)53-31-45(79)35-75(53)61(87)51(71-38(4)77)28-40-21-23-44(78)24-22-40/h9-11,16,18-19,21-24,33,36-37,39,41-42,45,47,49-53,69,76,78-79H,6-8,12-15,17,20,25-32,34-35H2,1-5H3,(H2,64,83)(H,71,77)(H,72,85)(H,73,84)(H,74,86)(H3,65,67,68)(H3,66,70,88)/b16-9+/t37-,41?,42-,45-,47+,49+,50+,51-,52+,53+/m1/s1.

What are the key properties of (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(E,2S,8R,11R)-11-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-14-[(N'-methylcarbamimidoyl)amino]-8-(2-methylpropyl)-3,9-dioxotetradec-6-en-2-yl]carbamoyl]-1-(carbamoylamino)-6-hydroxy-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(E,2S,8R,11R)-11-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-14-[(N'-methylcarbamimidoyl)amino]-8-(2-methylpropyl)-3,9-dioxotetradec-6-en-2-yl]carbamoyl]-1-(carbamoylamino)-6-hydroxy-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1225.50 g/mol, XLogP of 2.12, 35 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(E,2S,8R,11R)-11-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-1-cyclohexyl-14-[(N'-methylcarbamimidoyl)amino]-8-(2-methylpropyl)-3,9-dioxotetradec-6-en-2-yl]carbamoyl]-1-(carbamoylamino)-6-hydroxy-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 58177834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).