(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropane-1-sulfonic acid

C30H46N8O8S — CID 10818291

About (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropane-1-sulfonic acid

(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropane-1-sulfonic acid (PubChem CID 10818291) has the molecular formula C30H46N8O8S and a molecular weight of 678.81 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropane-1-sulfonic acid
• PubChem CID: 10818291
• Molecular Formula: C30H46N8O8S
• Molecular Weight: 678.81 g/mol
• Exact Mass: 678.32
• IUPAC Name: (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropane-1-sulfonic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)NN
• InChI: InChI=1S/C30H46N8O8S/c1-16(2)12-22(27(40)37-32)34-29(42)25(17(3)4)36-28(41)24-10-7-11-38(24)30(43)23(15-47(44,45)46)35-26(39)20(31)13-18-14-33-21-9-6-5-8-19(18)21/h5-6,8-9,14,16-17,20,22-25,33H,7,10-13,15,31-32H2,1-4H3,(H,34,42)(H,35,39)(H,36,41)(H,37,40)(H,44,45,46)/t20-,22+,23-,24+,25-/m1/s1
• InChIKey: ZYEOADOHUFMSIN-WRUQEBNYSA-N
• XLogP: -0.94
• TPSA: 258.91 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.81
LogP ≤ 5	-0.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropane-1-sulfonic acid?

The IUPAC name of (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropane-1-sulfonic acid (CID 10818291) is (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropane-1-sulfonic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropane-1-sulfonic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropane-1-sulfonic acid is CC(C)C[C@H](NC(=O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CS(=O)(=O)O)NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(C)C)C(=O)NN.

What is the InChIKey of (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropane-1-sulfonic acid?

The InChIKey is ZYEOADOHUFMSIN-WRUQEBNYSA-N. The full InChI is InChI=1S/C30H46N8O8S/c1-16(2)12-22(27(40)37-32)34-29(42)25(17(3)4)36-28(41)24-10-7-11-38(24)30(43)23(15-47(44,45)46)35-26(39)20(31)13-18-14-33-21-9-6-5-8-19(18)21/h5-6,8-9,14,16-17,20,22-25,33H,7,10-13,15,31-32H2,1-4H3,(H,34,42)(H,35,39)(H,36,41)(H,37,40)(H,44,45,46)/t20-,22+,23-,24+,25-/m1/s1.

What are the key properties of (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropane-1-sulfonic acid?

(2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropane-1-sulfonic acid has a molecular weight of 678.81 g/mol, XLogP of -0.94, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-[(2S)-2-[[(2R)-1-[[(2S)-1-hydrazinyl-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 10818291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).