(4S)-4-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C61H89N13O14 — CID 91330309

About (4S)-4-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 91330309) has the molecular formula C61H89N13O14 and a molecular weight of 1228.46 g/mol. Its IUPAC name is (4S)-4-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 91330309
• Molecular Formula: C61H89N13O14
• Molecular Weight: 1228.46 g/mol
• Exact Mass: 1227.67
• IUPAC Name: (4S)-4-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C/N=C(\N)NCCC[C@H](NC(=O)C(C=CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)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/C61H89N13O14/c1-34(2)27-39(54(82)69-45(18-12-26-66-61(63)64-5)56(84)71-47(53(62)81)30-40-32-67-44-17-10-9-16-43(40)44)15-11-25-65-55(83)48(28-37-13-7-6-8-14-37)72-59(87)52(35(3)75)73-57(85)46(23-24-51(79)80)70-58(86)50-31-42(78)33-74(50)60(88)49(68-36(4)76)29-38-19-21-41(77)22-20-38/h9-11,15-17,19-22,32,34-35,37,39,42,45-50,52,67,75,77-78H,6-8,12-14,18,23-31,33H2,1-5H3,(H2,62,81)(H,65,83)(H,68,76)(H,69,82)(H,70,86)(H,71,84)(H,72,87)(H,73,85)(H,79,80)(H3,63,64,66)/t35-,39?,42-,45+,46+,47+,48+,49-,50+,52+/m1/s1
• InChIKey: NXDMAEYUTYMPPI-SEHPBQAPSA-N
• XLogP: -0.10
• TPSA: 431.29 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1228.46
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	15
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 (4S)-4-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 91330309) is (4S)-4-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is C/N=C(\N)NCCC[C@H](NC(=O)C(C=CCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)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 (4S)-4-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is NXDMAEYUTYMPPI-SEHPBQAPSA-N. The full InChI is InChI=1S/C61H89N13O14/c1-34(2)27-39(54(82)69-45(18-12-26-66-61(63)64-5)56(84)71-47(53(62)81)30-40-32-67-44-17-10-9-16-43(40)44)15-11-25-65-55(83)48(28-37-13-7-6-8-14-37)72-59(87)52(35(3)75)73-57(85)46(23-24-51(79)80)70-58(86)50-31-42(78)33-74(50)60(88)49(68-36(4)76)29-38-19-21-41(77)22-20-38/h9-11,15-17,19-22,32,34-35,37,39,42,45-50,52,67,75,77-78H,6-8,12-14,18,23-31,33H2,1-5H3,(H2,62,81)(H,65,83)(H,68,76)(H,69,82)(H,70,86)(H,71,84)(H,72,87)(H,73,85)(H,79,80)(H3,63,64,66)/t35-,39?,42-,45+,46+,47+,48+,49-,50+,52+/m1/s1.

What are the key properties of (4S)-4-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1228.46 g/mol, XLogP of -0.10, 33 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-5-[[(2S,3R)-1-[[(2S)-1-[[(4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]carbamoyl]-6-methylhept-2-enyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 91330309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).