(2R)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide

C65H87N9O12S — CID 161162789

IUPAC(2R)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCOCCOCCOCCC(=O)N3CCN(c4ccc(Cc5ncc6c(C)c(C(C)=O)c(=O)n(C7CCCC7)c6n5)nc4)CC3)c2)cs1)C1CCCCC1
InChIInChI=1S/C65H87N9O12S/c1-5-44(2)62(78)70-59(47-13-7-6-8-14-47)65(80)73-23-12-19-55(73)63-68-54(43-87-63)60(77)48-15-11-18-52(39-48)86-38-37-85-36-35-84-34-33-83-32-31-82-30-29-81-28-22-57(76)72-26-24-71(25-27-72)51-21-20-49(66-41-51)40-56-67-42-53-45(3)58(46(4)75)64(79)74(61(53)69-56)50-16-9-10-17-50/h11,15,18,20-21,39,41-44,47,50,55,59H,5-10,12-14,16-17,19,22-38,40H2,1-4H3,(H,70,78)/t44-,55+,59+/m1/s1
InChIKeyUQDIGPFHSZFHRT-KQVBGTIPSA-N
MW1218.53 g/mol
LogP8.07
Rot. Bonds32

About (2R)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide

(2R)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide (PubChem CID 161162789) has the molecular formula C65H87N9O12S and a molecular weight of 1218.53 g/mol. Its IUPAC name is (2R)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide.

Molecular Properties

Compound Name(2R)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
PubChem CID161162789
Molecular FormulaC65H87N9O12S
Molecular Weight1218.53 g/mol
Exact Mass1217.62
IUPAC Name(2R)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCOCCOCCOCCC(=O)N3CCN(c4ccc(Cc5ncc6c(C)c(C(C)=O)c(=O)n(C7CCCC7)c6n5)nc4)CC3)c2)cs1)C1CCCCC1
InChIInChI=1S/C65H87N9O12S/c1-5-44(2)62(78)70-59(47-13-7-6-8-14-47)65(80)73-23-12-19-55(73)63-68-54(43-87-63)60(77)48-15-11-18-52(39-48)86-38-37-85-36-35-84-34-33-83-32-31-82-30-29-81-28-22-57(76)72-26-24-71(25-27-72)51-21-20-49(66-41-51)40-56-67-42-53-45(3)58(46(4)75)64(79)74(61(53)69-56)50-16-9-10-17-50/h11,15,18,20-21,39,41-44,47,50,55,59H,5-10,12-14,16-17,19,22-38,40H2,1-4H3,(H,70,78)/t44-,55+,59+/m1/s1
InChIKeyUQDIGPFHSZFHRT-KQVBGTIPSA-N
XLogP8.07
TPSA236.04 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001218.53
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze (2R)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide?
The IUPAC name of (2R)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide (CID 161162789) is (2R)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide.
What is the SMILES notation for (2R)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide?
The canonical SMILES for (2R)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCOCCOCCOCCOCCOCCC(=O)N3CCN(c4ccc(Cc5ncc6c(C)c(C(C)=O)c(=O)n(C7CCCC7)c6n5)nc4)CC3)c2)cs1)C1CCCCC1.
What is the InChIKey of (2R)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide?
The InChIKey is UQDIGPFHSZFHRT-KQVBGTIPSA-N. The full InChI is InChI=1S/C65H87N9O12S/c1-5-44(2)62(78)70-59(47-13-7-6-8-14-47)65(80)73-23-12-19-55(73)63-68-54(43-87-63)60(77)48-15-11-18-52(39-48)86-38-37-85-36-35-84-34-33-83-32-31-82-30-29-81-28-22-57(76)72-26-24-71(25-27-72)51-21-20-49(66-41-51)40-56-67-42-53-45(3)58(46(4)75)64(79)74(61(53)69-56)50-16-9-10-17-50/h11,15,18,20-21,39,41-44,47,50,55,59H,5-10,12-14,16-17,19,22-38,40H2,1-4H3,(H,70,78)/t44-,55+,59+/m1/s1.
What are the key properties of (2R)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide?
(2R)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide has a molecular weight of 1218.53 g/mol, XLogP of 8.07, 32 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S)-2-[(2S)-2-[4-[3-[2-[2-[2-[2-[2-[3-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzoyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]-2-methylbutanamide is sourced from PubChem (CID 161162789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).