(2S,4R)-N-[(1S)-3-[4-[1-[4-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-hydroxypiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

C53H73ClN16O5S — CID 177224454

About (2S,4R)-N-[(1S)-3-[4-[1-[4-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-hydroxypiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-3-[4-[1-[4-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-hydroxypiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (PubChem CID 177224454) has the molecular formula C53H73ClN16O5S and a molecular weight of 1081.79 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-3-[4-[1-[4-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-hydroxypiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1S)-3-[4-[1-[4-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-hydroxypiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 177224454
• Molecular Formula: C53H73ClN16O5S
• Molecular Weight: 1081.79 g/mol
• Exact Mass: 1080.54
• IUPAC Name: (2S,4R)-N-[(1S)-3-[4-[1-[4-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-hydroxypiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide
• SMILES: CCn1nccc1-c1ccc([C@H](CCN2CCN(C(=O)C3(O)CCN(c4nccc(Sc5ncc(N6CCC(C)(CN)CC6)nc5N)c4Cl)CC3)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(C)nn2)cc1
• InChI: InChI=1S/C53H73ClN16O5S/c1-6-69-40(11-19-59-69)37-9-7-36(8-10-37)39(60-48(72)41-29-38(71)32-68(41)50(73)45(34(2)3)70-31-35(4)62-63-70)13-20-64-25-27-67(28-26-64)51(74)53(75)16-23-66(24-17-53)47-44(54)42(12-18-57-47)76-49-46(56)61-43(30-58-49)65-21-14-52(5,33-55)15-22-65/h7-12,18-19,30-31,34,38-39,41,45,71,75H,6,13-17,20-29,32-33,55H2,1-5H3,(H2,56,61)(H,60,72)/t38-,39+,41+,45+/m1/s1
• InChIKey: HRPPFRMHYJUSCF-MCGGVZFQSA-N
• XLogP: 4.19
• TPSA: 259.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 17
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1081.79
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-3-[4-[1-[4-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-hydroxypiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1S)-3-[4-[1-[4-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-hydroxypiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide (CID 177224454) is (2S,4R)-N-[(1S)-3-[4-[1-[4-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-hydroxypiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1S)-3-[4-[1-[4-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-hydroxypiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1S)-3-[4-[1-[4-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-hydroxypiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is CCn1nccc1-c1ccc([C@H](CCN2CCN(C(=O)C3(O)CCN(c4nccc(Sc5ncc(N6CCC(C)(CN)CC6)nc5N)c4Cl)CC3)CC2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](C(C)C)n2cc(C)nn2)cc1.

What is the InChIKey of (2S,4R)-N-[(1S)-3-[4-[1-[4-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-hydroxypiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is HRPPFRMHYJUSCF-MCGGVZFQSA-N. The full InChI is InChI=1S/C53H73ClN16O5S/c1-6-69-40(11-19-59-69)37-9-7-36(8-10-37)39(60-48(72)41-29-38(71)32-68(41)50(73)45(34(2)3)70-31-35(4)62-63-70)13-20-64-25-27-67(28-26-64)51(74)53(75)16-23-66(24-17-53)47-44(54)42(12-18-57-47)76-49-46(56)61-43(30-58-49)65-21-14-52(5,33-55)15-22-65/h7-12,18-19,30-31,34,38-39,41,45,71,75H,6,13-17,20-29,32-33,55H2,1-5H3,(H2,56,61)(H,60,72)/t38-,39+,41+,45+/m1/s1.

What are the key properties of (2S,4R)-N-[(1S)-3-[4-[1-[4-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-hydroxypiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1S)-3-[4-[1-[4-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-hydroxypiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 1081.79 g/mol, XLogP of 4.19, 17 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1S)-3-[4-[1-[4-[3-amino-5-[4-(aminomethyl)-4-methylpiperidin-1-yl]pyrazin-2-yl]sulfanyl-3-chloro-2-pyridinyl]-4-hydroxypiperidine-4-carbonyl]piperazin-1-yl]-1-[4-(2-ethylpyrazol-3-yl)phenyl]propyl]-4-hydroxy-1-[(2S)-3-methyl-2-(4-methyltriazol-1-yl)butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 177224454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).