(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[2-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenoxy]acetyl]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

C71H98N12O8S — CID 168679744

IUPAC(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[2-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenoxy]acetyl]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(OCC(=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/C71H98N12O8S/c1-49(54-11-13-56(14-12-54)66-50(2)74-48-92-66)75-68(87)63-41-58(84)45-83(63)70(89)67(71(3,4)5)76-64(85)46-81-37-35-80(36-38-81)44-51-20-28-79(29-21-51)43-52-22-32-82(33-23-52)65(86)47-90-59-15-17-60(18-16-59)91-61-10-8-9-57(40-61)69(88)77(7)42-53-19-26-73-62(39-53)55-24-30-78(31-25-55)34-27-72-6/h8-19,26,39-40,48-49,51-52,55,58,63,67,72,84H,20-25,27-38,41-47H2,1-7H3,(H,75,87)(H,76,85)/t49-,58+,63-,67+/m0/s1
InChIKeyUVTQPVBDGGQLTA-YSPOSDDXSA-N
MW1279.71 g/mol
LogP7.29
Rot. Bonds24

About (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[2-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenoxy]acetyl]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-[2-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenoxy]acetyl]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 168679744) has the molecular formula C71H98N12O8S and a molecular weight of 1279.71 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[2-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenoxy]acetyl]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-[2-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenoxy]acetyl]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 CID168679744
Molecular FormulaC71H98N12O8S
Molecular Weight1279.71 g/mol
Exact Mass1278.74
IUPAC Name(2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[2-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenoxy]acetyl]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(OCC(=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/C71H98N12O8S/c1-49(54-11-13-56(14-12-54)66-50(2)74-48-92-66)75-68(87)63-41-58(84)45-83(63)70(89)67(71(3,4)5)76-64(85)46-81-37-35-80(36-38-81)44-51-20-28-79(29-21-51)43-52-22-32-82(33-23-52)65(86)47-90-59-15-17-60(18-16-59)91-61-10-8-9-57(40-61)69(88)77(7)42-53-19-26-73-62(39-53)55-24-30-78(31-25-55)34-27-72-6/h8-19,26,39-40,48-49,51-52,55,58,63,67,72,84H,20-25,27-38,41-47H2,1-7H3,(H,75,87)(H,76,85)/t49-,58+,63-,67+/m0/s1
InChIKeyUVTQPVBDGGQLTA-YSPOSDDXSA-N
XLogP7.29
TPSA208.59 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds24
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.71
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[2-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenoxy]acetyl]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-[2-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenoxy]acetyl]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-[2-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenoxy]acetyl]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 168679744) is (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[2-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenoxy]acetyl]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-[2-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenoxy]acetyl]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-[2-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenoxy]acetyl]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(OCC(=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-[2-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenoxy]acetyl]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 UVTQPVBDGGQLTA-YSPOSDDXSA-N. The full InChI is InChI=1S/C71H98N12O8S/c1-49(54-11-13-56(14-12-54)66-50(2)74-48-92-66)75-68(87)63-41-58(84)45-83(63)70(89)67(71(3,4)5)76-64(85)46-81-37-35-80(36-38-81)44-51-20-28-79(29-21-51)43-52-22-32-82(33-23-52)65(86)47-90-59-15-17-60(18-16-59)91-61-10-8-9-57(40-61)69(88)77(7)42-53-19-26-73-62(39-53)55-24-30-78(31-25-55)34-27-72-6/h8-19,26,39-40,48-49,51-52,55,58,63,67,72,84H,20-25,27-38,41-47H2,1-7H3,(H,75,87)(H,76,85)/t49-,58+,63-,67+/m0/s1.
What are the key properties of (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[2-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenoxy]acetyl]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-[2-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenoxy]acetyl]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 1279.71 g/mol, XLogP of 7.29, 24 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-3,3-dimethyl-2-[[2-[4-[[1-[[1-[2-[4-[3-[methyl-[[2-[1-[2-(methylamino)ethyl]piperidin-4-yl]-4-pyridinyl]methyl]carbamoyl]phenoxy]phenoxy]acetyl]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 168679744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).