(2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,5R)-6-[[(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]amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide

C63H86N12O14 — CID 58177833

About (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,5R)-6-[[(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]amino]-5-methyl-3,6-dioxo-1-phenylhexan-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,5R)-6-[[(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]amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide (PubChem CID 58177833) has the molecular formula C63H86N12O14 and a molecular weight of 1235.45 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,5R)-6-[[(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]amino]-5-methyl-3,6-dioxo-1-phenylhexan-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,5R)-6-[[(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]amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide
• PubChem CID: 58177833
• Molecular Formula: C63H86N12O14
• Molecular Weight: 1235.45 g/mol
• Exact Mass: 1234.64
• IUPAC Name: (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,5R)-6-[[(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]amino]-5-methyl-3,6-dioxo-1-phenylhexan-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)[C@H](C)CC(=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/C63H86N12O14/c1-34(2)23-47(54(81)28-40(15-12-22-68-63(66)67-6)59(86)74-50(57(65)84)27-41-32-69-46-17-11-10-16-44(41)46)71-58(85)35(3)24-53(80)48(25-38-13-8-7-9-14-38)72-60(87)45(36(4)76)30-55(82)49(31-56(64)83)73-61(88)52-29-43(79)33-75(52)62(89)51(70-37(5)77)26-39-18-20-42(78)21-19-39/h7-11,13-14,16-21,32,34-36,40,43,45,47-52,69,76,78-79H,12,15,22-31,33H2,1-6H3,(H2,64,83)(H2,65,84)(H,70,77)(H,71,85)(H,72,87)(H,73,88)(H,74,86)(H3,66,67,68)/t35-,36-,40-,43-,45+,47+,48+,49+,50+,51-,52+/m1/s1
• InChIKey: CEKLCOIXQDWVFL-UXRVCERYSA-N
• XLogP: 0.16
• TPSA: 430.09 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 35
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.45
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	13
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,5R)-6-[[(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]amino]-5-methyl-3,6-dioxo-1-phenylhexan-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,5R)-6-[[(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]amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide (CID 58177833) is (2S,5S)-5-[[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]-N-[(2S,5R)-6-[[(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]amino]-5-methyl-3,6-dioxo-1-phenylhexan-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,5R)-6-[[(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]amino]-5-methyl-3,6-dioxo-1-phenylhexan-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,5R)-6-[[(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]amino]-5-methyl-3,6-dioxo-1-phenylhexan-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)[C@H](C)CC(=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-[(2S,5R)-6-[[(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]amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide?

The InChIKey is CEKLCOIXQDWVFL-UXRVCERYSA-N. The full InChI is InChI=1S/C63H86N12O14/c1-34(2)23-47(54(81)28-40(15-12-22-68-63(66)67-6)59(86)74-50(57(65)84)27-41-32-69-46-17-11-10-16-44(41)46)71-58(85)35(3)24-53(80)48(25-38-13-8-7-9-14-38)72-60(87)45(36(4)76)30-55(82)49(31-56(64)83)73-61(88)52-29-43(79)33-75(52)62(89)51(70-37(5)77)26-39-18-20-42(78)21-19-39/h7-11,13-14,16-21,32,34-36,40,43,45,47-52,69,76,78-79H,12,15,22-31,33H2,1-6H3,(H2,64,83)(H2,65,84)(H,70,77)(H,71,85)(H,72,87)(H,73,88)(H,74,86)(H3,66,67,68)/t35-,36-,40-,43-,45+,47+,48+,49+,50+,51-,52+/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,5R)-6-[[(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]amino]-5-methyl-3,6-dioxo-1-phenylhexan-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,5R)-6-[[(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]amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide has a molecular weight of 1235.45 g/mol, XLogP of 0.16, 35 rotatable bonds, 13 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,5R)-6-[[(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]amino]-5-methyl-3,6-dioxo-1-phenylhexan-2-yl]-2-[(1R)-1-hydroxyethyl]-4-oxoheptanediamide is sourced from PubChem (CID 58177833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).