(4S)-4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(4,5-dihydro-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]-3-(carbamoylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C60H91N15O14 — CID 88968027

About (4S)-4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(4,5-dihydro-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]-3-(carbamoylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(4,5-dihydro-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]-3-(carbamoylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 88968027) has the molecular formula C60H91N15O14 and a molecular weight of 1246.48 g/mol. Its IUPAC name is (4S)-4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(4,5-dihydro-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]-3-(carbamoylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(4,5-dihydro-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]-3-(carbamoylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 88968027
• Molecular Formula: C60H91N15O14
• Molecular Weight: 1246.48 g/mol
• Exact Mass: 1245.69
• IUPAC Name: (4S)-4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(4,5-dihydro-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]-3-(carbamoylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C/N=C(\N)NCCC[C@H](NC(=O)[C@@H](/C=C/CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CNC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2c1CCC=C2)C(N)=O
• InChI: InChI=1S/C60H91N15O14/c1-33(2)27-38(52(82)70-43(18-12-26-66-59(62)64-5)54(84)72-45(51(61)81)30-39-31-67-42-17-10-9-16-41(39)42)15-11-25-65-53(83)46(28-36-13-7-6-8-14-36)73-58(88)50(34(3)76)75-57(87)48(32-68-60(63)89)74-55(85)44(23-24-49(79)80)71-56(86)47(69-35(4)77)29-37-19-21-40(78)22-20-37/h10-11,15,17,19-22,31,33-34,36,38,43-48,50,67,76,78H,6-9,12-14,16,18,23-30,32H2,1-5H3,(H2,61,81)(H,65,83)(H,69,77)(H,70,82)(H,71,86)(H,72,84)(H,73,88)(H,74,85)(H,75,87)(H,79,80)(H3,62,64,66)(H3,63,68,89)/b15-11+/t34-,38+,43+,44+,45+,46+,47-,48+,50+/m1/s1
• InChIKey: UTFBYFHJELHLON-JBDFEFEISA-N
• XLogP: -1.10
• TPSA: 474.97 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 14
• Rotatable Bonds: 36
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.48
LogP ≤ 5	-1.10
H-Bond Donors ≤ 5	17
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-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(4,5-dihydro-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]-3-(carbamoylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(4,5-dihydro-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]-3-(carbamoylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 88968027) is (4S)-4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(4,5-dihydro-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]-3-(carbamoylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(4,5-dihydro-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]-3-(carbamoylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(4,5-dihydro-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]-3-(carbamoylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is C/N=C(\N)NCCC[C@H](NC(=O)[C@@H](/C=C/CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H](NC(=O)[C@H](CNC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2c1CCC=C2)C(N)=O.

What is the InChIKey of (4S)-4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(4,5-dihydro-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]-3-(carbamoylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is UTFBYFHJELHLON-JBDFEFEISA-N. The full InChI is InChI=1S/C60H91N15O14/c1-33(2)27-38(52(82)70-43(18-12-26-66-59(62)64-5)54(84)72-45(51(61)81)30-39-31-67-42-17-10-9-16-41(39)42)15-11-25-65-53(83)46(28-36-13-7-6-8-14-36)73-58(88)50(34(3)76)75-57(87)48(32-68-60(63)89)74-55(85)44(23-24-49(79)80)71-56(86)47(69-35(4)77)29-37-19-21-40(78)22-20-37/h10-11,15,17,19-22,31,33-34,36,38,43-48,50,67,76,78H,6-9,12-14,16,18,23-30,32H2,1-5H3,(H2,61,81)(H,65,83)(H,69,77)(H,70,82)(H,71,86)(H,72,84)(H,73,88)(H,74,85)(H,75,87)(H,79,80)(H3,62,64,66)(H3,63,68,89)/b15-11+/t34-,38+,43+,44+,45+,46+,47-,48+,50+/m1/s1.

What are the key properties of (4S)-4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(4,5-dihydro-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]-3-(carbamoylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(4,5-dihydro-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]-3-(carbamoylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1246.48 g/mol, XLogP of -1.10, 36 rotatable bonds, 17 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(E,4R)-4-[[(2S)-1-[[(2S)-1-amino-3-(4,5-dihydro-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]-3-(carbamoylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 88968027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).