(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide

C27H33N6O4S+ — CID 7165019

About (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide

(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide (PubChem CID 7165019) has the molecular formula C27H33N6O4S+ and a molecular weight of 537.67 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
• PubChem CID: 7165019
• Molecular Formula: C27H33N6O4S+
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.23
• IUPAC Name: (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
• SMILES: NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CN(C(=O)C2CC[NH2+]CC2)CCN1C(=O)c1cccs1
• InChI: InChI=1S/C27H32N6O4S/c28-24(34)21(14-18-15-30-20-5-2-1-4-19(18)20)31-25(35)22-16-32(26(36)17-7-9-29-10-8-17)11-12-33(22)27(37)23-6-3-13-38-23/h1-6,13,15,17,21-22,29-30H,7-12,14,16H2,(H2,28,34)(H,31,35)/p+1/t21-,22-/m1/s1
• InChIKey: BYEPBEWJWPUFJL-FGZHOGPDSA-O
• XLogP: 0.07
• TPSA: 145.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide?

The IUPAC name of (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide (CID 7165019) is (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide.

What is the SMILES notation for (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide?

The canonical SMILES for (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide is NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CN(C(=O)C2CC[NH2+]CC2)CCN1C(=O)c1cccs1.

What is the InChIKey of (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide?

The InChIKey is BYEPBEWJWPUFJL-FGZHOGPDSA-O. The full InChI is InChI=1S/C27H32N6O4S/c28-24(34)21(14-18-15-30-20-5-2-1-4-19(18)20)31-25(35)22-16-32(26(36)17-7-9-29-10-8-17)11-12-33(22)27(37)23-6-3-13-38-23/h1-6,13,15,17,21-22,29-30H,7-12,14,16H2,(H2,28,34)(H,31,35)/p+1/t21-,22-/m1/s1.

What are the key properties of (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide?

(2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide has a molecular weight of 537.67 g/mol, XLogP of 0.07, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-(piperidin-1-ium-4-carbonyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 7165019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).