(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[3-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C72H100N12O7S — CID 168679746

IUPAC(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[3-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCNCCN1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccc(CCC(=O)N5CCC(CN6CCC(CN7CCN(CC(=O)N[C@H](C(=O)N8C[C@H](O)C[C@H]8C(=O)N[C@@H](C)c8ccc(-c9scnc9C)cc8)C(C)(C)C)CC7)CC6)CC5)cc4)c3)ccn2)CC1
InChIInChI=1S/C72H100N12O7S/c1-50(56-14-16-58(17-15-56)67-51(2)75-49-92-67)76-69(88)64-43-60(85)47-84(64)71(90)68(72(3,4)5)77-65(86)48-82-39-37-81(38-40-82)46-53-22-30-80(31-23-53)45-54-24-34-83(35-25-54)66(87)20-13-52-11-18-61(19-12-52)91-62-10-8-9-59(42-62)70(89)78(7)44-55-21-28-74-63(41-55)57-26-32-79(33-27-57)36-29-73-6/h8-12,14-19,21,28,41-42,49-50,53-54,57,60,64,68,73,85H,13,20,22-27,29-40,43-48H2,1-7H3,(H,76,88)(H,77,86)/t50-,60+,64-,68+/m0/s1
InChIKeyWRQKOZXHYYEKER-KLLGSTGQSA-N
MW1277.74 g/mol
LogP7.85
Rot. Bonds24

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[3-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[3-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 168679746) has the molecular formula C72H100N12O7S and a molecular weight of 1277.74 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[3-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[3-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
PubChem CID168679746
Molecular FormulaC72H100N12O7S
Molecular Weight1277.74 g/mol
Exact Mass1276.76
IUPAC Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[3-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
SMILESCNCCN1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccc(CCC(=O)N5CCC(CN6CCC(CN7CCN(CC(=O)N[C@H](C(=O)N8C[C@H](O)C[C@H]8C(=O)N[C@@H](C)c8ccc(-c9scnc9C)cc8)C(C)(C)C)CC7)CC6)CC5)cc4)c3)ccn2)CC1
InChIInChI=1S/C72H100N12O7S/c1-50(56-14-16-58(17-15-56)67-51(2)75-49-92-67)76-69(88)64-43-60(85)47-84(64)71(90)68(72(3,4)5)77-65(86)48-82-39-37-81(38-40-82)46-53-22-30-80(31-23-53)45-54-24-34-83(35-25-54)66(87)20-13-52-11-18-61(19-12-52)91-62-10-8-9-59(42-62)70(89)78(7)44-55-21-28-74-63(41-55)57-26-32-79(33-27-57)36-29-73-6/h8-12,14-19,21,28,41-42,49-50,53-54,57,60,64,68,73,85H,13,20,22-27,29-40,43-48H2,1-7H3,(H,76,88)(H,77,86)/t50-,60+,64-,68+/m0/s1
InChIKeyWRQKOZXHYYEKER-KLLGSTGQSA-N
XLogP7.85
TPSA199.36 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.74
LogP ≤ 57.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[3-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[3-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[3-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 168679746) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[3-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[3-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[3-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CNCCN1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccc(CCC(=O)N5CCC(CN6CCC(CN7CCN(CC(=O)N[C@H](C(=O)N8C[C@H](O)C[C@H]8C(=O)N[C@@H](C)c8ccc(-c9scnc9C)cc8)C(C)(C)C)CC7)CC6)CC5)cc4)c3)ccn2)CC1.
What is the InChIKey of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[3-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is WRQKOZXHYYEKER-KLLGSTGQSA-N. The full InChI is InChI=1S/C72H100N12O7S/c1-50(56-14-16-58(17-15-56)67-51(2)75-49-92-67)76-69(88)64-43-60(85)47-84(64)71(90)68(72(3,4)5)77-65(86)48-82-39-37-81(38-40-82)46-53-22-30-80(31-23-53)45-54-24-34-83(35-25-54)66(87)20-13-52-11-18-61(19-12-52)91-62-10-8-9-59(42-62)70(89)78(7)44-55-21-28-74-63(41-55)57-26-32-79(33-27-57)36-29-73-6/h8-12,14-19,21,28,41-42,49-50,53-54,57,60,64,68,73,85H,13,20,22-27,29-40,43-48H2,1-7H3,(H,76,88)(H,77,86)/t50-,60+,64-,68+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[3-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[3-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1277.74 g/mol, XLogP of 7.85, 24 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[3-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenyl]propanoyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]piperazin-1-yl]acetyl]amino]butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168679746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).