(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-6-hydroxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

C63H84N14O13 — CID 59638426

About (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-6-hydroxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-6-hydroxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 59638426) has the molecular formula C63H84N14O13 and a molecular weight of 1245.45 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-6-hydroxy-1-(1H-imidazol-5-yl)-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-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-6-hydroxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
• PubChem CID: 59638426
• Molecular Formula: C63H84N14O13
• Molecular Weight: 1245.45 g/mol
• Exact Mass: 1244.63
• IUPAC Name: (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-6-hydroxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide
• SMILES: C/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)NCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C63H84N14O13/c1-35(2)22-48(54(82)26-40(14-11-21-68-62(65)66-5)58(86)75-51(57(64)85)25-41-30-69-47-16-10-9-15-45(41)47)76-63(90)70-32-56(84)49(23-38-12-7-6-8-13-38)73-59(87)46(36(3)78)29-55(83)50(27-42-31-67-34-71-42)74-60(88)53-28-44(81)33-77(53)61(89)52(72-37(4)79)24-39-17-19-43(80)20-18-39/h6-10,12-13,15-20,30-31,34-36,40,44,46,48-53,69,78,80-81H,11,14,21-29,32-33H2,1-5H3,(H2,64,85)(H,67,71)(H,72,79)(H,73,87)(H,74,88)(H,75,86)(H3,65,66,68)(H2,70,76,90)/t36-,40-,44-,46+,48+,49+,50+,51+,52-,53+/m1/s1
• InChIKey: DCPKXOLVOPMELF-NMPUBBOQSA-N
• XLogP: 0.40
• TPSA: 427.71 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.45
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

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,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-6-hydroxy-1-(1H-imidazol-5-yl)-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-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-6-hydroxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide (CID 59638426) is (2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-6-hydroxy-1-(1H-imidazol-5-yl)-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-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-6-hydroxy-1-(1H-imidazol-5-yl)-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-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-6-hydroxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is C/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)NCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)[C@@H](C)O)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-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-6-hydroxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

The InChIKey is DCPKXOLVOPMELF-NMPUBBOQSA-N. The full InChI is InChI=1S/C63H84N14O13/c1-35(2)22-48(54(82)26-40(14-11-21-68-62(65)66-5)58(86)75-51(57(64)85)25-41-30-69-47-16-10-9-15-45(41)47)76-63(90)70-32-56(84)49(23-38-12-7-6-8-13-38)73-59(87)46(36(3)78)29-55(83)50(27-42-31-67-34-71-42)74-60(88)53-28-44(81)33-77(53)61(89)52(72-37(4)79)24-39-17-19-43(80)20-18-39/h6-10,12-13,15-20,30-31,34-36,40,44,46,48-53,69,78,80-81H,11,14,21-29,32-33H2,1-5H3,(H2,64,85)(H,67,71)(H,72,79)(H,73,87)(H,74,88)(H,75,86)(H3,65,66,68)(H2,70,76,90)/t36-,40-,44-,46+,48+,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-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-6-hydroxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide?

(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,5S,6R)-5-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-6-hydroxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 1245.45 g/mol, XLogP of 0.40, 34 rotatable bonds, 14 hydrogen bond donors, and 15 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-[[(2S)-4-[[(4S,7R)-7-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-2-methyl-10-[(N'-methylcarbamimidoyl)amino]-5-oxodecan-4-yl]carbamoylamino]-3-oxo-1-phenylbutan-2-yl]carbamoyl]-6-hydroxy-1-(1H-imidazol-5-yl)-3-oxoheptan-2-yl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 59638426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).