(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-formyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[[3-(hydroxymethyl)-3H-indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid

C111H121N13O19S8 — CID 163729344

About (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-formyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[[3-(hydroxymethyl)-3H-indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid

(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-formyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[[3-(hydroxymethyl)-3H-indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid (PubChem CID 163729344) has the molecular formula C111H121N13O19S8 and a molecular weight of 2197.80 g/mol. Its IUPAC name is (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-formyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[[3-(hydroxymethyl)-3H-indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-formyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[[3-(hydroxymethyl)-3H-indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid
• PubChem CID: 163729344
• Molecular Formula: C111H121N13O19S8
• Molecular Weight: 2197.80 g/mol
• Exact Mass: 2195.67
• IUPAC Name: (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-formyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[[3-(hydroxymethyl)-3H-indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid
• SMILES: COc1c(C(=O)N[C@@H](CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)[nH]c2ccccc12.Nc1c(C(=O)N[C@@H](CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)[nH]c2ccccc12.O=C(N[C@@H](CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O)C1=Nc2ccccc2C1CO.O=CC1C(C(=O)N[C@@H](CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21
• InChI: InChI=1S/2C28H31N3O5S2.C28H29N3O5S2.C27H30N4O4S2/c1-36-25-19-4-2-3-5-20(19)30-24(25)26(33)31-21(27(34)35)8-9-22(32)23-15-17-14-18(37-28(17)38-23)7-6-16-10-12-29-13-11-16;2*32-15-20-19-3-1-2-4-21(19)30-25(20)26(34)31-22(27(35)36)7-8-23(33)24-14-17-13-18(37-28(17)38-24)6-5-16-9-11-29-12-10-16;28-23-18-3-1-2-4-19(18)30-24(23)25(33)31-20(26(34)35)7-8-21(32)22-14-16-13-17(36-27(16)37-22)6-5-15-9-11-29-12-10-15/h2-5,14-16,21,29-30H,6-13H2,1H3,(H,31,33)(H,34,35);1-4,13-14,16,20,22,29,32H,5-12,15H2,(H,31,34)(H,35,36);1-4,13-16,20,22,29H,5-12H2,(H,31,34)(H,35,36);1-4,13-15,20,29-30H,5-12,28H2,(H,31,33)(H,34,35)/t21-;2*20?,22-;20-/m0000/s1
• InChIKey: KYGJQYSQUDJFTN-IYSLEBIYSA-N
• XLogP: 18.82
• TPSA: 510.85 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 30
• Rotatable Bonds: 43
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2197.80
LogP ≤ 5	18.82
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-formyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[[3-(hydroxymethyl)-3H-indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid?

The IUPAC name of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-formyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[[3-(hydroxymethyl)-3H-indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid (CID 163729344) is (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-formyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[[3-(hydroxymethyl)-3H-indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid.

What is the SMILES notation for (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-formyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[[3-(hydroxymethyl)-3H-indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid?

The canonical SMILES for (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-formyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[[3-(hydroxymethyl)-3H-indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid is COc1c(C(=O)N[C@@H](CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)[nH]c2ccccc12.Nc1c(C(=O)N[C@@H](CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)[nH]c2ccccc12.O=C(N[C@@H](CCC(=O)c1cc2cc(CCC3CCNCC3)sc2s1)C(=O)O)C1=Nc2ccccc2C1CO.O=CC1C(C(=O)N[C@@H](CCC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)=Nc2ccccc21.

What is the InChIKey of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-formyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[[3-(hydroxymethyl)-3H-indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid?

The InChIKey is KYGJQYSQUDJFTN-IYSLEBIYSA-N. The full InChI is InChI=1S/2C28H31N3O5S2.C28H29N3O5S2.C27H30N4O4S2/c1-36-25-19-4-2-3-5-20(19)30-24(25)26(33)31-21(27(34)35)8-9-22(32)23-15-17-14-18(37-28(17)38-23)7-6-16-10-12-29-13-11-16;2*32-15-20-19-3-1-2-4-21(19)30-25(20)26(34)31-22(27(35)36)7-8-23(33)24-14-17-13-18(37-28(17)38-24)6-5-16-9-11-29-12-10-16;28-23-18-3-1-2-4-19(18)30-24(23)25(33)31-20(26(34)35)7-8-21(32)22-14-16-13-17(36-27(16)37-22)6-5-15-9-11-29-12-10-15/h2-5,14-16,21,29-30H,6-13H2,1H3,(H,31,33)(H,34,35);1-4,13-14,16,20,22,29,32H,5-12,15H2,(H,31,34)(H,35,36);1-4,13-16,20,22,29H,5-12H2,(H,31,34)(H,35,36);1-4,13-15,20,29-30H,5-12,28H2,(H,31,33)(H,34,35)/t21-;2*20?,22-;20-/m0000/s1.

What are the key properties of (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-formyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[[3-(hydroxymethyl)-3H-indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid?

(2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-formyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[[3-(hydroxymethyl)-3H-indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid has a molecular weight of 2197.80 g/mol, XLogP of 18.82, 43 rotatable bonds, 16 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-amino-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-formyl-3H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[[3-(hydroxymethyl)-3H-indole-2-carbonyl]amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid;(2S)-2-[(3-methoxy-1H-indole-2-carbonyl)amino]-5-oxo-5-[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophen-5-yl]pentanoic acid is sourced from PubChem (CID 163729344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).