(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]-3-oxo-1-phenylbutan-2-yl]-2-methyl-4-oxoheptanediamide

C60H81N13O13 — CID 59638357

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]-3-oxo-1-phenylbutan-2-yl]-2-methyl-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]-3-oxo-1-phenylbutan-2-yl]-2-methyl-4-oxoheptanediamide (PubChem CID 59638357) has the molecular formula C60H81N13O13 and a molecular weight of 1192.39 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]-3-oxo-1-phenylbutan-2-yl]-2-methyl-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]-3-oxo-1-phenylbutan-2-yl]-2-methyl-4-oxoheptanediamide
• PubChem CID: 59638357
• Molecular Formula: C60H81N13O13
• Molecular Weight: 1192.39 g/mol
• Exact Mass: 1191.61
• 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]-3-oxo-1-phenylbutan-2-yl]-2-methyl-4-oxoheptanediamide
• 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](C)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(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C60H81N13O13/c1-33(2)22-44(51(78)27-38(14-11-21-65-59(63)64-5)56(83)71-47(54(62)81)26-39-30-66-43-16-10-9-15-42(39)43)72-60(86)67-31-52(79)45(24-36-12-7-6-8-13-36)69-55(82)34(3)23-50(77)46(29-53(61)80)70-57(84)49-28-41(76)32-73(49)58(85)48(68-35(4)74)25-37-17-19-40(75)20-18-37/h6-10,12-13,15-20,30,33-34,38,41,44-49,66,75-76H,11,14,21-29,31-32H2,1-5H3,(H2,61,80)(H2,62,81)(H,68,74)(H,69,82)(H,70,84)(H,71,83)(H3,63,64,65)(H2,67,72,86)/t34-,38+,41+,44-,45-,46-,47-,48+,49-/m0/s1
• InChIKey: AONFPICPZLPZBJ-QQCRLSGESA-N
• XLogP: -0.05
• TPSA: 421.89 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 33
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1192.39
LogP ≤ 5	-0.05
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'}

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]-3-oxo-1-phenylbutan-2-yl]-2-methyl-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]-3-oxo-1-phenylbutan-2-yl]-2-methyl-4-oxoheptanediamide (CID 59638357) 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]-3-oxo-1-phenylbutan-2-yl]-2-methyl-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]-3-oxo-1-phenylbutan-2-yl]-2-methyl-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]-3-oxo-1-phenylbutan-2-yl]-2-methyl-4-oxoheptanediamide 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](C)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(=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]-3-oxo-1-phenylbutan-2-yl]-2-methyl-4-oxoheptanediamide?

The InChIKey is AONFPICPZLPZBJ-QQCRLSGESA-N. The full InChI is InChI=1S/C60H81N13O13/c1-33(2)22-44(51(78)27-38(14-11-21-65-59(63)64-5)56(83)71-47(54(62)81)26-39-30-66-43-16-10-9-15-42(39)43)72-60(86)67-31-52(79)45(24-36-12-7-6-8-13-36)69-55(82)34(3)23-50(77)46(29-53(61)80)70-57(84)49-28-41(76)32-73(49)58(85)48(68-35(4)74)25-37-17-19-40(75)20-18-37/h6-10,12-13,15-20,30,33-34,38,41,44-49,66,75-76H,11,14,21-29,31-32H2,1-5H3,(H2,61,80)(H2,62,81)(H,68,74)(H,69,82)(H,70,84)(H,71,83)(H3,63,64,65)(H2,67,72,86)/t34-,38+,41+,44-,45-,46-,47-,48+,49-/m0/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]-3-oxo-1-phenylbutan-2-yl]-2-methyl-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]-3-oxo-1-phenylbutan-2-yl]-2-methyl-4-oxoheptanediamide has a molecular weight of 1192.39 g/mol, XLogP of -0.05, 33 rotatable bonds, 13 hydrogen bond donors, and 14 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]-3-oxo-1-phenylbutan-2-yl]-2-methyl-4-oxoheptanediamide is sourced from PubChem (CID 59638357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).