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

C61H83N13O14 — CID 59638389

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

(2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2R)-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-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide (PubChem CID 59638389) has the molecular formula C61H83N13O14 and a molecular weight of 1222.41 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-[(2R)-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-[(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-[(2R)-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-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide
• PubChem CID: 59638389
• Molecular Formula: C61H83N13O14
• Molecular Weight: 1222.41 g/mol
• Exact Mass: 1221.62
• IUPAC Name: (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2R)-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-[(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](Cc1ccccc1)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/C61H83N13O14/c1-33(2)22-45(51(79)26-38(14-11-21-66-60(64)65-5)56(84)72-48(55(63)83)25-39-30-67-44-16-10-9-15-42(39)44)73-61(88)68-31-53(81)46(23-36-12-7-6-8-13-36)70-57(85)43(34(3)75)28-52(80)47(29-54(62)82)71-58(86)50-27-41(78)32-74(50)59(87)49(69-35(4)76)24-37-17-19-40(77)20-18-37/h6-10,12-13,15-20,30,33-34,38,41,43,45-50,67,75,77-78H,11,14,21-29,31-32H2,1-5H3,(H2,62,82)(H2,63,83)(H,69,76)(H,70,85)(H,71,86)(H,72,84)(H3,64,65,66)(H2,68,73,88)/t34-,38-,41-,43+,45+,46-,47+,48+,49-,50+/m1/s1
• InChIKey: JZMGFCREQHKLQE-FAUDPDODSA-N
• XLogP: -0.69
• TPSA: 442.12 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1222.41
LogP ≤ 5	-0.69
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-[(2R)-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-[(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-[(2R)-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-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide (CID 59638389) is (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2R)-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-[(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-[(2R)-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-[(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-[(2R)-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-[(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](Cc1ccccc1)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-[(2R)-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-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide?

The InChIKey is JZMGFCREQHKLQE-FAUDPDODSA-N. The full InChI is InChI=1S/C61H83N13O14/c1-33(2)22-45(51(79)26-38(14-11-21-66-60(64)65-5)56(84)72-48(55(63)83)25-39-30-67-44-16-10-9-15-42(39)44)73-61(88)68-31-53(81)46(23-36-12-7-6-8-13-36)70-57(85)43(34(3)75)28-52(80)47(29-54(62)82)71-58(86)50-27-41(78)32-74(50)59(87)49(69-35(4)76)24-37-17-19-40(77)20-18-37/h6-10,12-13,15-20,30,33-34,38,41,43,45-50,67,75,77-78H,11,14,21-29,31-32H2,1-5H3,(H2,62,82)(H2,63,83)(H,69,76)(H,70,85)(H,71,86)(H,72,84)(H3,64,65,66)(H2,68,73,88)/t34-,38-,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-[(2R)-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-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide?

(2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2R)-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-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide has a molecular weight of 1222.41 g/mol, XLogP of -0.69, 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-[(2R)-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-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide is sourced from PubChem (CID 59638389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).