(2R)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]-N-[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

C65H83N17O12 — CID 25075962

About (2R)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]-N-[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

(2R)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]-N-[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 25075962) has the molecular formula C65H83N17O12 and a molecular weight of 1294.49 g/mol. Its IUPAC name is (2R)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]-N-[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]-N-[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 25075962
• Molecular Formula: C65H83N17O12
• Molecular Weight: 1294.49 g/mol
• Exact Mass: 1293.64
• IUPAC Name: (2R)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]-N-[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
• SMILES: C/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
• InChI: InChI=1S/C65H83N17O12/c1-36(2)28-49(58(88)74-47(20-12-26-70-64(68)69-4)57(87)75-48(56(67)86)31-40-34-71-45-18-10-8-16-43(40)45)79-65(94)81-80-61(91)51(29-38-14-6-5-7-15-38)77-62(92)54-21-13-27-82(54)63(93)53(33-55(66)85)78-60(90)52(32-41-35-72-46-19-11-9-17-44(41)46)76-59(89)50(73-37(3)83)30-39-22-24-42(84)25-23-39/h5-11,14-19,22-25,34-36,47-54,71-72,84H,12-13,20-21,26-33H2,1-4H3,(H2,66,85)(H2,67,86)(H,73,83)(H,74,88)(H,75,87)(H,76,89)(H,77,92)(H,78,90)(H,80,91)(H3,68,69,70)(H2,79,81,94)/t47-,48-,49-,50+,51-,52+,53-,54+/m0/s1
• InChIKey: MFWLKSVORWYDCN-SENKXPRISA-N
• XLogP: -0.03
• TPSA: 453.54 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1294.49
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]-N-[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]-N-[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide (CID 25075962) is (2R)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]-N-[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]-N-[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]-N-[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is C/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=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 (2R)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]-N-[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is MFWLKSVORWYDCN-SENKXPRISA-N. The full InChI is InChI=1S/C65H83N17O12/c1-36(2)28-49(58(88)74-47(20-12-26-70-64(68)69-4)57(87)75-48(56(67)86)31-40-34-71-45-18-10-8-16-43(40)45)79-65(94)81-80-61(91)51(29-38-14-6-5-7-15-38)77-62(92)54-21-13-27-82(54)63(93)53(33-55(66)85)78-60(90)52(32-41-35-72-46-19-11-9-17-44(41)46)76-59(89)50(73-37(3)83)30-39-22-24-42(84)25-23-39/h5-11,14-19,22-25,34-36,47-54,71-72,84H,12-13,20-21,26-33H2,1-4H3,(H2,66,85)(H2,67,86)(H,73,83)(H,74,88)(H,75,87)(H,76,89)(H,77,92)(H,78,90)(H,80,91)(H3,68,69,70)(H2,79,81,94)/t47-,48-,49-,50+,51-,52+,53-,54+/m0/s1.

What are the key properties of (2R)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]-N-[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide?

(2R)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]-N-[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 1294.49 g/mol, XLogP of -0.03, 31 rotatable bonds, 16 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-amino-4-oxobutanoyl]-N-[(2S)-1-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]hydrazinyl]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 25075962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).