(2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(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]-1-(3-fluorophenyl)-3-oxobutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide

C61H82FN13O14 — CID 59638400

About (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(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]-1-(3-fluorophenyl)-3-oxobutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide

(2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(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]-1-(3-fluorophenyl)-3-oxobutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide (PubChem CID 59638400) has the molecular formula C61H82FN13O14 and a molecular weight of 1240.40 g/mol. Its IUPAC name is (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(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]-1-(3-fluorophenyl)-3-oxobutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide.

Molecular Properties

• Compound Name: (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(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]-1-(3-fluorophenyl)-3-oxobutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide
• PubChem CID: 59638400
• Molecular Formula: C61H82FN13O14
• Molecular Weight: 1240.40 g/mol
• Exact Mass: 1239.61
• IUPAC Name: (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(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]-1-(3-fluorophenyl)-3-oxobutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide
• SMILES: C/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)NCC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)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/C61H82FN13O14/c1-32(2)20-45(51(80)25-37(11-9-19-67-60(65)66-5)56(85)73-48(55(64)84)24-38-29-68-44-14-7-6-13-42(38)44)74-61(89)69-30-53(82)46(23-36-10-8-12-39(62)21-36)71-57(86)43(33(3)76)27-52(81)47(28-54(63)83)72-58(87)50-26-41(79)31-75(50)59(88)49(70-34(4)77)22-35-15-17-40(78)18-16-35/h6-8,10,12-18,21,29,32-33,37,41,43,45-50,68,76,78-79H,9,11,19-20,22-28,30-31H2,1-5H3,(H2,63,83)(H2,64,84)(H,70,77)(H,71,86)(H,72,87)(H,73,85)(H3,65,66,67)(H2,69,74,89)/t33-,37-,41-,43+,45+,46+,47+,48+,49-,50+/m1/s1
• InChIKey: JCNCEBHAMKACNU-MYZPUZQCSA-N
• XLogP: -0.55
• TPSA: 442.12 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.40
LogP ≤ 5	-0.55
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,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(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]-1-(3-fluorophenyl)-3-oxobutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide?

The IUPAC name of (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(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]-1-(3-fluorophenyl)-3-oxobutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide (CID 59638400) is (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(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]-1-(3-fluorophenyl)-3-oxobutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide.

What is the SMILES notation for (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(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]-1-(3-fluorophenyl)-3-oxobutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide?

The canonical SMILES for (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(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]-1-(3-fluorophenyl)-3-oxobutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide is C/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)NCC(=O)[C@H](Cc1cccc(F)c1)NC(=O)[C@@H](CC(=O)[C@H](CC(N)=O)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,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(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]-1-(3-fluorophenyl)-3-oxobutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide?

The InChIKey is JCNCEBHAMKACNU-MYZPUZQCSA-N. The full InChI is InChI=1S/C61H82FN13O14/c1-32(2)20-45(51(80)25-37(11-9-19-67-60(65)66-5)56(85)73-48(55(64)84)24-38-29-68-44-14-7-6-13-42(38)44)74-61(89)69-30-53(82)46(23-36-10-8-12-39(62)21-36)71-57(86)43(33(3)76)27-52(81)47(28-54(63)83)72-58(87)50-26-41(79)31-75(50)59(88)49(70-34(4)77)22-35-15-17-40(78)18-16-35/h6-8,10,12-18,21,29,32-33,37,41,43,45-50,68,76,78-79H,9,11,19-20,22-28,30-31H2,1-5H3,(H2,63,83)(H2,64,84)(H,70,77)(H,71,86)(H,72,87)(H,73,85)(H3,65,66,67)(H2,69,74,89)/t33-,37-,41-,43+,45+,46+,47+,48+,49-,50+/m1/s1.

What are the key properties of (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(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]-1-(3-fluorophenyl)-3-oxobutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide?

(2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(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]-1-(3-fluorophenyl)-3-oxobutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide has a molecular weight of 1240.40 g/mol, XLogP of -0.55, 34 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(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]-1-(3-fluorophenyl)-3-oxobutan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide is sourced from PubChem (CID 59638400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).